METHYL ALPHA-BROMOPHENYLACETATE

The Benzeneacetic acid, α-bromo-, methyl ester, with the CAS registry number 3048-46-2, is also known as Methyl α-bromophenylacetate. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; C8 to C9; Carbonyl Compounds; Esters. This chemical's molecular formula is C₉H₉BrO₂ and molecular weight is 229.07. What's more, its IUPAC name is Methyl 2-bromo-2-phenylacetate.

Physical properties about Benzeneacetic acid, α-bromo-, methyl ester: (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)Surface Tension: 42.6 dyne/cm; (17)Density: 1.466 g/cm³; (18)Flash Point: 105.4 °C; (19)Enthalpy of Vaporization: 51.16 kJ/mol; (20)Boiling Point: 273.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00579 mmHg at 25 °C; (22)Melting point: 165°C.

Preparation of Benzeneacetic acid, α-bromo-, methyl ester: it can be obtained by 3-Phenyl-oxirane-2,2-dicarbonitrile and Methanol. The reaction occurs with reagent 48 percent Hydrobromic acid and solvent Dimethylsulfoxide heating 3 hours. The yield is 90 %.

Uses of Benzeneacetic acid, α-bromo-, methyl ester: it is used to produce other chemicals. For example, it can react with Piperidine to get Phenyl-piperidino-acetic acid methyl ester. The reaction occurs with reagent Diethyl ether at ambient temperature for 48 hours.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin or other mucous membranes and may destroy living tissue on contacting. What's more, it may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should 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