Benzoicacid, 2-bromo-5-chloro-, methyl ester (27007-53-0)

The Methyl 2-bromo-5-chlorobenzoate is an organic compound with the formula C₈H₆BrClO₂. The IUPAC name of this chemical is methyl 2-bromo-5-chlorobenzoate. With the CAS registry number 27007-53-0, it is also named as 2-Bromo-5-chlorobenzoic acid methyl ester. The product's categories are Aromatic Esters; Acids & Esters; Bromine Compounds; Chlorine Compounds. Besides, it should be stored in a cool, dry place.

Physical properties about Methyl 2-bromo-5-chlorobenzoate are: (1)ACD/LogP: 3.14 ; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 26.3 Å²; (5)Index of Refraction: 1.564; (6)Molar Refractivity: 50.61 cm³; (7)Molar Volume: 155.4 cm³; (8)Polarizability: 20.06×10^-24cm³; (9)Surface Tension: 43.1 dyne/cm; (10)Density: 1.604 g/cm³; (11)Flash Point: 122.2 °C; (12)Enthalpy of Vaporization: 51.7 kJ/mol; (13)Boiling Point: 278.4 °C at 760 mmHg; (14)Vapour Pressure: 0.00427 mmHg at 25°C.

Uses of Methyl 2-bromo-5-chlorobenzoate: it can be used to produce 5-chloro-2-vinyl-benzoic acid methyl ester at temperature of 120 °C. It will need reagent tri-o-tolylphosphine, Et3N, catalyst Pd(II) acetate and solvent acetonitrile with reaction time of 24 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(Cl)ccc1Br
(2)InChI: InChI=1/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
(3)InChIKey: BIECSXCXIXHDBC-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
(5)Std. InChIKey: BIECSXCXIXHDBC-UHFFFAOYSA-N