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| CAS No.: | 90-17-5 |
|---|---|
| Name: | 2,2,2-Trichloro-1-phenylethyl acetate |
| Molecular Structure: | |
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| Formula: | C10H9Cl3O2 |
| Molecular Weight: | 267.539 |
| Synonyms: | Benzenemethanol,a-(trichloromethyl)-, acetate(9CI);Benzyl alcohol, a-(trichloromethyl)-, acetate (6CI,7CI,8CI);(Trichloromethyl)phenylcarbinyl acetate;2-Acetoxy-1,1,1-trichloro-2-phenylethane;NSC 165582;Rosacetol;Rosephenone;Rosetone;Rosone;a-(Trichloromethyl)benzyl acetate; |
| EINECS: | 201-972-0 |
| Density: | 1.381 g/cm3 |
| Melting Point: | 86-89 °C(lit.) |
| Boiling Point: | 351 °C at 760 mmHg |
| Flash Point: | 145.1 °C |
| Solubility: | 16.56mg/L at 25℃ |
| Appearance: | white powder |
| PSA: | 26.30000 |
| LogP: | 3.66100 |
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Specification
The Trichloromethylphenylcarbinyl acetate is an organic compound with the formula C10H9Cl3O2. The IUPAC name of this chemical is (2,2,2-trichloro-1-phenylethyl) acetate. With the CAS registry number 90-17-5, it is also named as Acetic acid, α-(trichloromethyl)benzyl ester. The product's categories are Organics; Alphabetical Listings; Essential OilsFlavors and Fragrances; Flavors and Fragrances; Q-Z. Besides, it is a white powder, which should be stored in a closed cool and dry place. It can be used as spices.
Physical properties about Trichloromethylphenylcarbinyl acetate are: (1)ACD/LogP: 3.66; (2)ACD/LogD (pH 5.5): 3.66; (3)ACD/LogD (pH 7.4): 3.66; (4)ACD/BCF (pH 5.5): 358.54; (5)ACD/BCF (pH 7.4): 358.54; (6)ACD/KOC (pH 5.5): 2345.01; (7)ACD/KOC (pH 7.4): 2345.01; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.546; (12)Molar Refractivity: 61.35 cm3; (13)Molar Volume: 193.6 cm3; (14)Polarizability: 24.32×10-24cm3; (15)Surface Tension: 43.4 dyne/cm; (16)Density: 1.381 g/cm3; (17)Flash Point: 145.1 °C; (18)Enthalpy of Vaporization: 59.56 kJ/mol; (19)Boiling Point: 351 °C at 760 mmHg; (20)Vapour Pressure: 4.24E-05 mmHg at 25°C.
Uses of Trichloromethylphenylcarbinyl acetate: it can be used to produce b,b-dichloro-styrene at temperature of 60 °C. This reaction is a kind of Hydrolysis. It will need reagent zinc powder and solvent acetic acid with reaction time of 1 hour. The yield is about 60%.
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You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)C(OC(=O)C)c1ccccc1
(2)InChI: InChI=1/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
(3)InChIKey: JKRWZLOCPLZZEI-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
(5)Std. InChIKey: JKRWZLOCPLZZEI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 919, 1975. | |
| rat | LD50 | oral | 6800mg/kg (6800mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 919, 1975. |