4,4'-Thiobis(6-tert-butyl-m-cresol)

物化性质

外观与性状：

白色粉末

密度：

1.06~1.12g/cm3

熔点：

160-165 °C

沸点：

475.6ºC at 760 mmHg

闪点：

215 °C

水溶解性：

<0.01 g/100 mL at 18℃

折射率：

1.594

存储条件/存储方法：

储存在阴凉、干燥处，注意防潮，避免高温。

稳定性相关：

1.白色至褐色粉末。
2.溶于乙醇、苯、丙酮、乙醚、石脑油中，微溶于石油醚，不溶于水。
3.本品低毒。

其它信息：

1. 性状：白色至黄褐色粉末。

2. 相对 密度（g/mL,25/4℃）：1.06～1.12

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：161～164

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC, kPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：215

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）: 未确定

11. 蒸气压（mmHg,20.2ºC）：未确定

12. 饱和蒸气压（kPa, ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：溶于苯、乙醇、丙酮、乙醚，微溶于石油醚，不溶于水。

安全信息

外观与性状：

白色粉末

密度：

1.06~1.12g/cm3

熔点：

160-165 °C

沸点：

475.6ºC at 760 mmHg

闪点：

215 °C

水溶解性：

<0.01 g/100 mL at 18℃

折射率：

1.594

存储条件/存储方法：

储存在阴凉、干燥处，注意防潮，避免高温。

稳定性相关：

1.白色至褐色粉末。
2.溶于乙醇、苯、丙酮、乙醚、石脑油中，微溶于石油醚，不溶于水。
3.本品低毒。

其它信息：

1. 性状：白色至黄褐色粉末。

2. 相对 密度（g/mL,25/4℃）：1.06～1.12

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：161～164

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC, kPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：215

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）: 未确定

11. 蒸气压（mmHg,20.2ºC）：未确定

12. 饱和蒸气压（kPa, ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：溶于苯、乙醇、丙酮、乙醚，微溶于石油醚，不溶于水。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GP3150000

CHEMICAL NAME :

m-Cresol, 4,4'-thiobis(6-tert-butyl-

CAS REGISTRY NUMBER :

96-69-5

BEILSTEIN REFERENCE NO. :

1147776

LAST UPDATED :

199712

DATA ITEMS CITED :

30

MOLECULAR FORMULA :

C22-H30-O2-S

MOLECULAR WEIGHT :

358.58

WISWESSER LINE NOTATION :

1X1&1&R BQ D1 ESR DQ B1 EX1&1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2345 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

IPSTB3 International Polymer Science and Technology. (Rapra Technology Ltd., Shawbury, Shrewsbury, Shropshire SY4 4NR, UK) Volume(issue)/page/year: 3,93,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

50 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

3200 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

IPSTB3 International Polymer Science and Technology. (Rapra Technology Ltd., Shawbury, Shrewsbury, Shropshire SY4 4NR, UK) Volume(issue)/page/year: 3,93,1976 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5475 mg/kg/15D-C

TOXIC EFFECTS :

Gastrointestinal - ulceration or bleeding from stomach Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Blood - changes in leukocyte (WBC) count

REFERENCE :

NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No.206- Volume(issue)/page/year: NTP-TR-435,1994

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

15015 mg/kg/13W-C

TOXIC EFFECTS :

Liver - changes in liver weight Blood - normocytic anemia Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases

REFERENCE :

NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No.206- Volume(issue)/page/year: NTP-TR-435,1994

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1400 mg/kg/14D-I

TOXIC EFFECTS :

Liver - changes in liver weight Endocrine - changes in spleen weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - hepatic microsomal mixed oxidase (dealkylation, hydroxylation, etc.)

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 10,691,1988

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

5915 mg/kg/13W-C

REFERENCE :

NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No.206- Volume(issue)/page/year: NTP-TR-435,1994 *** REVIEWS *** ACGIH TLV-Not classifiable as a human carcinogen DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 ACGIH TLV-TWA 10 mg/m3 DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** OSHA PEL (Gen Indu):8H TWA 15 mg/m3, total dust CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Gen Indu):8H TWA 5 mg/m3, respirable fraction CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 15 mg/m3, total dust CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Construc):8H TWA 5 mg/m3, respirable fraction CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 15 mg/m3, total dust CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Shipyard):8H TWA 5 mg/m3, respirable fraction CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-FRANCE:TWA 10 mg/m3 JAN 1993 OEL-THE NETHERLANDS:TWA 10 mg/m3 JAN 1993 OEL-SWITZERLAND:TWA 10 mg/m3 JAN 1993 OEL-UNITED KINGDOM:TWA 10 mg/m3;STEL 20 mg/m3 JAN 1993 OEL-UNITED KINGDOM:TWA 10 mg/m3;STEL 20 mg/m3 JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO 4,4'-THIOBIS(6-t-BUTYL-m-CRESOL), dust-air:TWA 10 mg/m3REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO 4,4'-THIOBIS(6-t-BUTYL-m-CRESOL)-air:10H TWA 5 mg/m3REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84755 No. of Facilities: 4402 (estimated) No. of Industries: 51 No. of Occupations: 47 No. of Employees: 36695 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84755 No. of Facilities: 1286 (estimated) No. of Industries: 10 No. of Occupations: 11 No. of Employees: 12349 (estimated) No. of Female Employees: 2177 (estimated)

MSDS

Name:	5-tert.-Butyl-4-hydroxy-2-methylphenyl sulfide Material Safety Data Sheet
Synonym:	m-Cresol, 4,4'-thiobis(6-tert-butyl-; Bis(3-tert-butyl-4-hydroxy-6-methylphenyl)sulfide; Bis(4-hydroxy-5-tert-butyl-2-methylphenyl) sulfide; Phenol, 4,4'-thiobis(2-(1,1-dimethylethyl)-5-methyl-; 4,4'-Thiobis(6-tert-butyl-m-cresol); 4,4
CAS:	96-69-5

Section 1 - Chemical Product   MSDS Name:5-tert.-Butyl-4-hydroxy-2-methylphenyl sulfide Material Safety Data Sheet
Synonym:m-Cresol, 4,4'-thiobis(6-tert-butyl-; Bis(3-tert-butyl-4-hydroxy-6-methylphenyl)sulfide; Bis(4-hydroxy-5-tert-butyl-2-methylphenyl) sulfide; Phenol, 4,4'-thiobis(2-(1,1-dimethylethyl)-5-methyl-; 4,4'-Thiobis(6-tert-butyl-m-cresol); 4,4
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
96-69-5	5-tert.-Butyl-4-hydroxy-2-methylphenyl	ca. 100	202-525-2

Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Chronic exposure may cause liver damage.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. If irritation develops, get medical aid.
Skin:
Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear.
Notes to Physician:
Treat symptomatically and supportively.
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.
Use dry chemical, CO2, or halogenated agents.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Reduce airborne dust and prevent scattering by moistening with water. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Remove all sources of ignition. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation.
Storage:
Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 96-69-5: United Kingdom, WEL - TWA: 10 mg/m3 TWA United Kingdom, WEL - STEL: 20 mg/m3 STEL United States OSHA: 15 mg/m3 TWA (total dust); 5 mg/m3 TWA (respirable fraction) Belgium - TWA: 10 mg/m3 VLE France - VME: 10 mg/m3 VME Malaysia: 10 mg/m3 TWA Netherlands: 10 mg/m3 MAC Spain: 10 mg/m3 VLA-ED Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: light gray - tan
Odor: slight aromatic odor
pH: Not available.
Vapor Pressure: 0.00000063 mm Hg @ 70C
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 161 - 164 deg C
Autoignition Temperature: Not applicable.
Flash Point: 215 deg C ( 419.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density: 1.10 @ 25C
Molecular Formula: C22H30O2S
Molecular Weight: 358.54
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 96-69-5: GP3150000 LD50/LC50:
CAS# 96-69-5: Oral, rabbit: LD50 = 3200 mg/kg; Oral, rat: LD50 = 2345 mg/kg.
Carcinogenicity:
5-tert.-Butyl-4-hydroxy-2-methylphenyl sulfide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 96-69-5: 1
Canada
CAS# 96-69-5 is listed on Canada's DSL List.
CAS# 96-69-5 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 96-69-5 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

分子性质数据：

1、 摩尔折射率：108.82

2、 摩尔体积（cm³/mol）：320.3

3、 等张比容（90.2K）：846.3

4、 表面张力（dyne/cm）：48.7

5、 介电常数：

6、 偶极距（10^-24cm³）：

7、 极化率：43.14

计算化学数据

1.疏水参数计算参考值（XlogP）:7.4

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:21

6.拓扑分子极性表面积65.8

7.重原子数量:25

8.表面电荷:0

9.复杂度:396

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1