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| CAS No.: | 120-58-1 |
|---|---|
| Name: | ISOSAFROLE |
| Article Data: | 43 |
| Molecular Structure: | |
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|
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| Formula: | C10H10 O2 |
| Molecular Weight: | 162.188 |
| Synonyms: | 1,3-Benzodioxole,5-(1-propenyl)- (9CI); Benzene, 1,2-(methylenedioxy)-4-propenyl- (8CI);Isosafrole (6CI); 1,2-(Methylenedioxy)-4-propenylbenzene;3,4-(Methylenedioxy)-1-propenylbenzene; 5-(Propen-1-yl)-1,3-benzodioxole;6-(1-Propenyl)-1,3-benzodioxole; NSC 4884; NSC 59192; NSC 92436 |
| EINECS: | 204-410-2 |
| Density: | 1.145g/cm3 |
| Melting Point: | 11 C |
| Boiling Point: | 253C |
| Flash Point: | 110 C |
| Solubility: | clear to pale yellow oily liquid |
| Hazard Symbols: | UN NO. |
| Risk Codes: | 22-38 |
| Safety: | Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and subcutaneous routes. A skin irritant. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Used as a pesticide. When heated to decomposition it emits acrid smoke and fumes. |
| Transport Information: | 200kgs |
| PSA: | 18.46000 |
| LogP: | 2.44840 |
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Chemistry
IUPAC: 5-[(E)-Prop-1-enyl]-1,3-benzodioxole
Isosafrole with CAS NO.of 120-58-1 is also called for 1,2-Methylenedioxy-4-propenylbenzene ; 1,3-Benzodioxole, 5-(1-propenyl)- ; 3,4-(Methylenedioxy)-1-propenylbenzene ; 3,4-Methylenedioxy-1-propenyl benzene ; 4-Propenyl-1,2-methylenedioxybenzene ; 4-Propenylcatechol methylene ether ; 5-(1-Propenyl)-1,3-benzodioxole ; 5-19-01-00552 (Beilstein Handbook Reference) ; 6-(1-Propenyl)-1,3-benzodioxole ; AI3-02068 ; BRN 0082640 ; CCRIS 353 ; EINECS 204-410-2 ; HSDB 2862 ; Izosafrol ; NSC 4884 ; RCRA waste number U141 and so on.
CAS: 120-58-1
Molecular Formula: C10H10O2
Molecular Weight: 162.19
EINECS: 204-410-2
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.34
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 5.5): 204.92
ACD/BCF (pH 7.4): 204.92
ACD/KOC (pH 5.5): 1571.22
ACD/KOC (pH 7.4): 1571.22
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 1
Heavy Atom Count: 12
Formal Charge: 0
Complexity: 177
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 0
Defined Bond StereoCenter Count: 1
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.597
Molar Refractivity: 48.3 cm3
Molar Volume: 141.5 cm3
Surface Tension: 44.4 dyne/cm
Density: 1.145 g/cm3
Flash Point: 110.1°C
Enthalpy of Vaporization: 46.75 kJ/mol
Boiling Point: 249.9°C at 760 mmHg
Vapour Pressure: 0.0352 mmHg at 25°C
The appearance of Isosafrole (CAS NO.120-58-1) is clear slightly yellow liquid.
The molecular structure of Isosafrole with CAS NO.of 120-58-1 :
Production
Isosafrole (CAS NO.120-58-1) is found in small amounts in various essential oils, but is most commonly obtained by isomerizing the plant oil safrole.
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 14 (1976),307. | ||
| 2. | orl-mus TDLo:61 g/kg/81W-C:CAR | JNCIAM Journal of the National Cancer Institute. 42 (1969),1101. | ||
| 3. | orl-rat LD50:1340 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 7 (1965),18. | ||
| 4. | orl-mus LD50:2470 mg/kg | FCTXAV Food and Cosmetics Toxicology. 2 (1964),327. | ||
| 5. | ipr-mus LD50:324 mg/kg | YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. 104 (1984),793. | ||
| 6. | scu-cat LDLo:2 g/kg | AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. 35 (1895),342. | ||
| 7. | ivn-rbt LDLo:300 mg/kg | AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. 35 (1895),342. |
Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 1 , 1972,p. 169.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Safety Profile
Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and subcutaneous routes. A skin irritant. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Used as a pesticide. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: Xn 
Risk Statements: 22-38
R22:Harmful if swallowed.
R38:Irritating to skin.
Safety Statements: 36
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: DA5950000
Specification
1.Reactivity Profile
Isosafrole (CAS NO.120-58-1) may react with strong reducing agents.
2. Isosafrole (CAS NO.120-58-1) is an aromatic organic chemical with a smell similar to anise or licorice. It forms two geometric isomers: cis-isosafrole and trans-isosafrole. It is a precursor for MDP2P which is converted into the psychoactive drug MDMA ('ecstasy').