2,4(1H,3H)-Pyridinedione,3,3-diethyl-

物化性质

密度：

1.029g/cm3

沸点：

187-189ºC (14 mmHg)

闪点：

147.8ºC

折射率：

1.464

其它信息：

1.性状：白色晶体

2.密度（g/mL,25℃）：未确定

3.相对蒸汽密度（g/mL,空气=1）：未确定

4.熔点（ºC）：未确定

5.沸点（ºC,常压）：未确定

6.沸点（ºC,14mmHg）：187-189

7.折射率：未确定

8.闪点（ºC）：未确定

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（kPa,20ºC）：未确定

12.饱和蒸气压（kPa,20ºC）：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：未确定

安全信息

密度：

1.029g/cm3

沸点：

187-189ºC (14 mmHg)

闪点：

147.8ºC

折射率：

1.464

其它信息：

1.性状：白色晶体

2.密度（g/mL,25℃）：未确定

3.相对蒸汽密度（g/mL,空气=1）：未确定

4.熔点（ºC）：未确定

5.沸点（ºC,常压）：未确定

6.沸点（ºC,14mmHg）：187-189

7.折射率：未确定

8.闪点（ºC）：未确定

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（kPa,20ºC）：未确定

12.饱和蒸气压（kPa,20ºC）：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：未确定

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

UT2810530

CHEMICAL NAME :

2,4(1H,3H)-Pyridinedione, 3,3-diethyl-

CAS REGISTRY NUMBER :

77-04-3

BEILSTEIN REFERENCE NO. :

0131564

LAST UPDATED :

199612

DATA ITEMS CITED :

3

MOLECULAR FORMULA :

C9-H13-N-O2

MOLECULAR WEIGHT :

167.23

WISWESSER LINE NOTATION :

T6MV DV CHJ C2 C2

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 :

780 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

APPBDI Acta Physiologica et Pharmacologica Bulgarica. (Izdatelstvo na Bulgarskata Akademiya na Naukite, ul. Akad. G. Bonchev, 1113 Sofia, Bulgaria) V.1- 1974- Volume(issue)/page/year: 10(3),29,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

660 mg/kg

TOXIC EFFECTS :

Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay)

REFERENCE :

DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

980 mg/kg

TOXIC EFFECTS :

Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay)

REFERENCE :

DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981

毒理学数据：

1、急性毒性：大鼠经口LD50：780mg/kg；大鼠经皮下LD50：660mg/kg；小鼠经皮下LD50：980mg/kg；

MSDS

Name:	Pyrithyldione 98% Material Safety Data Sheet
Synonym:	Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion
CAS:	77-04-3

Section 1 - Chemical Product   MSDS Name:Pyrithyldione 98% Material Safety Data Sheet
Synonym:Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
77-04-3	Pyrithyldione	98	201-000-5

Hazard Symbols: XN
Risk Phrases: 20/21
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and in contact with skin.Harmful.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. May cause central nervous system depression.
Inhalation:
The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of soap and water.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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.
Notes to Physician:
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Keep containers tightly closed. Store in a cool, dry 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# 77-04-3: 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: white
Odor: none reported
pH: Acidic in aq soln.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 187.0 - 189.0 deg C @ 14.00mm
Freezing/Melting Point: 81-86 deg C, 92-93 deg C,
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Moderately Soluble.
Specific Gravity/Density: Not available.
Molecular Formula: C9H13NO2
Molecular Weight: 167.21
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 77-04-3: UT2810530 LD50/LC50:
CAS# 77-04-3: Oral, rat: LD50 = 780 mg/kg.
Carcinogenicity:
Pyrithyldione - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Other No information available.
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21 Harmful by inhalation and in contact with
skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 77-04-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77-04-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77-04-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、摩尔折射率：44.83

2、摩尔体积（cm³/mol）：162.3

3、等张比容（90.2K）：383.3

4、表面张力（dyne/cm）：31

5、介电常数：无可用的

6、极化率（10^-24cm³）：17.77

7、单一同位素质量：167.094629Da

8、标称质量：167Da

9、平均质量：167.205Da

计算化学数据

1、疏水参数计算参考值（XlogP）：1

2、氢键供体数量：1

3、氢键受体数量：2

4、可旋转化学键数量：2

5、互变异构体数量：4

6、拓扑分子极性表面积（TPSA）：46.2

7、重原子数量：12

8、表面电荷：0

9、复杂度：239

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