Methyl 3-bromobenzoate

The Methyl 3-bromobenzoate, with the CAS registry number 618-89-3, is also known as Benzoic acid, 3-bromo-, methyl ester. It belongs to the product categories of Acids and Derivatives; Aromatic Esters; API Intermediates; Acids & Esters; Bromine Compounds; C8 to C9; Carbonyl Compounds; Esters; Building Blocks; C8 to C9; Carbonyl Compounds; Chemical Synthesis; Organic Building Blocks. Its EINECS registry number is 210-569-9. This chemical's molecular formula is C₈H₇BrO₂ and molecular weight is 215.04. What's more, its IUPAC name is the same with its product name. It should be stored in a cool, dry and well-ventilated place.

Physical properties about Methyl 3-bromobenzoate are: (1)ACD/LogP: 2.494; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 46.30; (6)ACD/BCF (pH 7.4): 46.30 ; (7)ACD/KOC (pH 5.5): 541.82; (8)ACD/KOC (pH 7.4): 541.82 ; (9)#H bond acceptors: 2; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 45.716 cm³; (15)Molar Volume: 143.511 cm³; (16)Polarizability: 18.123×10^-24cm³; (17)Surface Tension: 40.763 dyne/cm; (18)Density: 1.498 g/cm³; (19)Flash Point: 101.612 °C; (20)Enthalpy of Vaporization: 48.145 kJ/mol; (21)Boiling Point: 244.404 °C at 760 mmHg; (22)Vapour Pressure: 0.030 mmHg at 25 °C.

Preparation of Methyl 3-bromobenzoate: this chemical can be prepared by methanol with 3-bromo-benzoic acid. This reaction needs reagent HCl and catalyst sulfuric acid. The yield is 80 %.

Uses of Methyl 3-bromobenzoate: it is used to produce other chemicals. For example, it can react with tert-butyltrimethylsilylphosphine to get 3-tert-butylphosphanyl-benzoic acid methyl ester. The reaction occurs with reagent PdCl₂(Ph₃P)₂ at temperature of 75 °C. The reaction time is 16 hours. The yield is 71 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear gloves and eye/face protection. 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)c1cc(Br)ccc1
(2) InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
(3) InChIKey: KMFJVYMFCAIRAN-UHFFFAOYSA-N