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| CAS No.: | 37167-62-7 |
|---|---|
| Name: | METHYL ALPHA-BROMOPHENYLACETATE |
| Article Data: | 35 |
| Molecular Structure: | |
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|
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | Methyl a-bromobenzeneacetate;methyl bromo(phenyl)acetate;Acetic acid, bromophenyl-, methyl ester;benzeneacetic acid, α-bromo-, methyl ester;Methyl α-bromophenylacetate; |
| Density: | 1.466 g/cm3 |
| Boiling Point: | 273.3 °C at 760 mmHg |
| Flash Point: | 105.4 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/39 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 26.30000 |
| LogP: | 2.29560 |
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Specification
The Benzeneacetic acid, a-bromo-, methyl ester, with the CAS registry number 37167-62-7, has the systematic name of methyl bromo(phenyl)acetate. And the molecular formula of this chemical is C9H9BrO2. It is a kind of corrosive chemical, and should be stored at 2-8°C.
The physical properties of Benzeneacetic acid, a-bromo-, methyl ester are as following: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 82.27; (6)ACD/BCF (pH 7.4): 82.27; (7)ACD/KOC (pH 5.5): 817.58; (8)ACD/KOC (pH 7.4): 817.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 49.94 cm3; (15)Molar Volume: 156.1 cm3; (16)Polarizability: 19.79×10-24cm3; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.466 g/cm3; (19)Flash Point: 105.4 °C; (20)Enthalpy of Vaporization: 51.16 kJ/mol; (21)Boiling Point: 273.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00579 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(Br)c1ccccc1
(2)InChI: InChI=1/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
(3)InChIKey: NHFBYYMNJUMVOT-UHFFFAOYAH