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Name |
Safrole |
EINECS | 202-345-4 |
CAS No. | 94-59-7 | Density | 1.118 g/cm>3 |
PSA | 18.46000 | LogP | 2.14380 |
Solubility | Soluble in alcohol, chloroform, ether; Insoluble in water and glycerol | Melting Point |
11.2 °C(lit.) |
Formula | C10H10O2 | Boiling Point | 233.087 °C at 760 mmHg |
Molecular Weight | 162.188 | Flash Point | 97.778 °C |
Transport Information | UN 3082 9/PG 3 | Appearance | light yellow-green liquid |
Safety | 53-45 | Risk Codes | 45-22-68 |
Molecular Structure | Hazard Symbols | T | |
Synonyms |
1,3-Benzodioxole,5-(2-propenyl)- (9CI);Benzene, 4-allyl-1,2-(methylenedioxy)- (8CI);1-Allyl-3,4-methylenedioxybenzene;3-(3,4-Methylenedioxyphenyl)prop-1-ene;5-(2-Propenyl)-1,3-benzodioxole;5-Allyl-1,3-benzodioxole;Allylcatecholmethylene ether;Allylpyrocatechol methyleneether;NSC 11831;Rhyuno oil;Safrol;Safrole MF;4-Allyl-1,2-methylenedioxybenzene; |
Article Data | 26 |
The Safrole, with the CAS registry number 94-59-7, is also known as 4-Allyl-1,2-methylenedioxybenzene. It belongs to the product category of Aromatic Ethers. Its EINECS number is 202-345-4. This chemical's molecular formula is C10H10O2 and molecular weight is 162.19. What's more, its systematic name is 5-Allyl-1,3-benzodioxole. Its classification codes are: (1)Mutation data; (2)Natural Product; (3)Reproductive Effect; (4)Skin / Eye Irritant; (5)Tumor data. This chemical should be stored in a galvanized iron bucket or glass bottle which are placed in cool and dry places. Moreover, it should be protected from heat and fire. It is a colorless or slightly yellow oily liquid. It is typically extracted from the root-bark or the fruit of sassafras plants in the form of sassafras oil or synthesized from other related methylenedioxy compounds. It is the principal component of brown camphor oil, and is found in small amounts in a wide variety of plants, where it functions as a natural pesticide.
Physical properties of Safrole are: (1)ACD/LogP: 3.098; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.10; (4)ACD/LogD (pH 7.4): 3.10; (5)ACD/BCF (pH 5.5): 133.13; (6)ACD/BCF (pH 7.4): 133.13; (7)ACD/KOC (pH 5.5): 1153.87; (8)ACD/KOC (pH 7.4): 1153.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 46.322 cm3; (15)Molar Volume: 145.029 cm3; (16)Polarizability: 18.363×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.118 g/cm3; (19)Flash Point: 97.778 °C; (20)Enthalpy of Vaporization: 45.072 kJ/mol; (21)Boiling Point: 233.087 °C at 760 mmHg; (22)Vapour Pressure: 0.09 mmHg at 25°C.
Preparation of Safrole: this chemical can be prepared by 1-benzo[1,3]dioxol-5-yl-but-3-yn-2-ol at the temperature of 110 °C. This reaction will need reagents tris(1-pyrazolyl)borate]Ru(PPh3)(CH3CN)2·PF6, LiOTf and solvent toluene with the reaction time of 5 hours. The yield is about 70%.
Uses of Safrole: it can be used to produce 5-oxiranylmethyl-benzo[1,3]dioxole at the ambient temperature. It will need reagent CH3CO3H and solvent CHCl3 with the reaction time of 72 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It may cause cancer and has a possible risk of irreversible effects. It should be avoided exposure, and you need to obtain special instructions before use. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: C=CCc1ccc2OCOc2c1
(2)Std. InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
(3)Std. InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 2350mg/kg (2350mg/kg) | BEHAVIORAL: ATAXIA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
mouse | LD50 | subcutaneous | 1020mg/kg (1020mg/kg) | BEHAVIORAL: EXCITEMENT | Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952. |
rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 983, 1974. | |
rabbit | LDLo | intravenous | 200mg/kg (200mg/kg) | VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895. |
rabbit | LDLo | oral | 1gm/kg (1000mg/kg) | BEHAVIORAL: ATAXIA PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895. |
rabbit | LDLo | subcutaneous | 1gm/kg (1000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895. |
rat | LD50 | oral | 1950mg/kg (1950mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965. |