1,3-Benzodioxole,5-(1-propen-1-yl)-

物化性质

外观与性状：

透明至淡黄色油性液体

密度：

1.12 g/mL at 25 °C(lit.)

熔点：

11ºC

沸点：

77-86 °C3.5 mm Hg(lit.)

闪点：

>230 °F

折射率：

n20/D 1.573(lit.)

蒸汽压：

0.0352mmHg at 25°C

存储条件/存储方法：

镀锌铁桶或玻璃瓶包装。贮存阴凉干燥处。远离火种和热源。

稳定性相关：

一、基本性质

无色液体。市售商品为顺式和反式的混合物。有茴香气味。溶于乙醇、乙醚和苯。

其它信息：

1.性状：无色油状液体，商品为顺式和反式异构体的混合物。

安全信息

外观与性状：

透明至淡黄色油性液体

密度：

1.12 g/mL at 25 °C(lit.)

熔点：

11ºC

沸点：

77-86 °C3.5 mm Hg(lit.)

闪点：

>230 °F

折射率：

n20/D 1.573(lit.)

蒸汽压：

0.0352mmHg at 25°C

存储条件/存储方法：

镀锌铁桶或玻璃瓶包装。贮存阴凉干燥处。远离火种和热源。

稳定性相关：

一、基本性质

无色液体。市售商品为顺式和反式的混合物。有茴香气味。溶于乙醇、乙醚和苯。

其它信息：

1.性状：无色油状液体，商品为顺式和反式异构体的混合物。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DA5950000

CHEMICAL NAME :

Benzene, 1,2-(methylenedioxy)-4-propenyl-

CAS REGISTRY NUMBER :

120-58-1

BEILSTEIN REFERENCE NO. :

0082640

LAST UPDATED :

199701

DATA ITEMS CITED :

17

MOLECULAR FORMULA :

C10-H10-O2

MOLECULAR WEIGHT :

162.20

WISWESSER LINE NOTATION :

T56 BO DO CHJ G1U2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,329,1976 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Multiple routes

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

47 mg/kg/1W-I

TOXIC EFFECTS :

Behavioral - hallucinations, distorted perceptions Behavioral - toxic psychosis

REFERENCE :

AJPSAO American Journal of Psychiatry. (American Psychiatric Assoc., Circulation Dept., 1400 K St., NW, Washington, DC 20005) V.78- 1921- Volume(issue)/page/year: 141,997,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1340 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 7,18,1965

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2470 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :

FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 2,327,1964

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

324 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 104,793,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1030 mg/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold

REFERENCE :

SIZSAR Sapporo Igaku Zasshi. Sapporo Medical Journal. (Sapporo Igaku Daigaku, Nishi-17-chome, Minami-1-jo, Chuo-ku, Sapporo 060, Japan) V.3- 1952- Volume(issue)/page/year: 3,73,1952

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

300 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 35,342,1895 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

26250 mg/kg/15W-I

TOXIC EFFECTS :

Related to Chronic Data - death

REFERENCE :

TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 7,18,1965

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

450 mg/kg/3D-I

TOXIC EFFECTS :

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

REFERENCE :

HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 11,580,1992 ** TUMORIGENIC DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

61 gm/kg/81W-C

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Liver - tumors

REFERENCE :

JNCIAM Journal of the National Cancer Institute. (Washington, DC) V.1-60, 1940-78. For publisher information, see JJIND8. Volume(issue)/page/year: 42,1101,1969

TYPE OF TEST :

TD - Toxic dose (other than lowest)

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

101 gm/kg/81W-C

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors

REFERENCE :

FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 19,130,1981 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,231,1976 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,231,1976 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987

毒理学数据：

1、急性毒性：人体LD50：47mg/kg/1W-I

大鼠经口LD50：1340mg/kg

小鼠经口LD50：2470mg/kg

小鼠腹膜腔LD50：324mg/kg

小鼠经皮下LD50：1030mg/kg

兔子静脉注射LD50：300mg/kg

2、其它多剂量毒性：

大鼠经口TDLO：26250mg/kg/15W-I

大鼠腹膜腔TDLO：450mg/kg/3D-I

3、致肿瘤：小鼠经口TDLO：61g/kg/81W-C

MSDS

Name:	Isosafrol 95% mixture of cis and trans Material Safety Data Sheet
Synonym:	1,2-(Methylenedioxy)-4-propenylbenzene; 1,2-Methylenedioxy-4-propenyl-benzene; 1,2-Methylenedioxy-4-propyl-benzene; 1,3-Benzodioxole, 5-(1-propenyl)-; 3,4-Methylenedioxy-1-propenyl benzene; 4-Propenyl-1,2-methylenedioxybenzene; 4-Propenylc
CAS:	120-58-1

Section 1 - Chemical Product   MSDS Name:Isosafrol 95% mixture of cis and trans Material Safety Data Sheet
Synonym:1,2-(Methylenedioxy)-4-propenylbenzene; 1,2-Methylenedioxy-4-propenyl-benzene; 1,2-Methylenedioxy-4-propyl-benzene; 1,3-Benzodioxole, 5-(1-propenyl)-; 3,4-Methylenedioxy-1-propenyl benzene; 4-Propenyl-1,2-methylenedioxybenzene; 4-Propenylc
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
120-58-1	Isosafrol, mixture of cis and trans	95	204-410-2

Hazard Symbols: XN
Risk Phrases: 22 40
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Limited evidence of a carcinogenic effect.Cancer suspect agent.Harmful.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
Causes moderate skin irritation.
Ingestion:
May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May cause irritation of the mucous membranes.
Chronic:
Cancer suspect agent.
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. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section.
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. Use only in a chemical fume hood. Do not breathe vapor.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 120-58-1: Personal Protective Equipment Eyes: Wear safety glasses and chemical goggles if splashing is possible.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: Liquid
Color: clear very slight yellow
Odor: anise odor
pH: Not available.
Vapor Pressure: 0.644 mm Hg @ 70 deg C
Viscosity: Not available.
Boiling Point: 253 deg C @ 760.00mmHg
Freezing/Melting Point: 6.7 - 6.8 deg C
Autoignition Temperature: Not applicable.
Flash Point: 110 deg C ( 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: immiscible
Specific Gravity/Density: 1.1200g/cm3
Molecular Formula: C10H10O2
Molecular Weight: 162.18
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:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 120-58-1: DA5950000 LD50/LC50:
CAS# 120-58-1: Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, mouse: LD50 = 2470 mg/kg; Oral, rat: LD50 = 1340 mg/kg.
Carcinogenicity:
Isosafrol, mixture of cis and trans - California: carcinogen, initial date 10/1/89 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
USA RQ: CAS# 120-58-1: 100 lb final RQ; 45.4 kg final RQ
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 40 Limited evidence of a carcinogenic effect.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
S 36/39 Wear suitable protective clothing and
eye/face protection.
WGK (Water Danger/Protection)
CAS# 120-58-1: 2
Canada
CAS# 120-58-1 is listed on Canada's DSL List.
CAS# 120-58-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 120-58-1 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据

中国海关编码：2932910000

申报要素：

品名, 成分含量, 用途

监管条件：

2.两用物项和技术进口许可证3.两用物项和技术出口许可证

摘要/Summary：

2932910000 (e)-5-(prop-1-en-1-yl)benzo[d][1,3]dioxole。supervision conditions:23(import license for dual-use item and technologies,export license for dual-use item and technologies)。VAT:17.0%。tax rebate rate:9.0%。MFN tarrif:6.5%。general tariff:20.0%

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：48.30

2、 摩尔体积（cm³/mol）：141.5

3、 等张比容（90.2K）：365.5

4、 表面张力（dyne/cm）：44.4

5、 介电常数：

6、 偶极距（10^-24cm³）：

7、 极化率：19.14

计算化学数据

1、 疏水参数计算参考值（XlogP）：3.1

2、 氢键供体数量：0

3、 氢键受体数量：2

4、 可旋转化学键数量：1

5、 互变异构体数量：

6、 拓扑分子极性表面积（TPSA）：18.5

7、 重原子数量：12

8、 表面电荷：0

9、 复杂度：117

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：1

14、 不确定化学键立构中心数量：0

15、 共价键单元数量：1