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Product name
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5-Bromo-2-chlorobenzoic acid
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Synonyms
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5-bromo-2-chloro-benzoate;5-bromo-2-chloro-benzoic acid;2-Chloro-5-bromobenzoic acid;5-Bromo-2-Chloro Benzoic Acid;2-Chloro-5-Bromo Benzoic Acid;
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CAS No.
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21739-92-4
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Molecular Formula
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C7H4BrClO2
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Molecular Weight
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235.465
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Molecular Structure
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Quality Standard
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99% up by HPLC
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Appearance
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White to off-white powder
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The characteristics of 5-Bromo-2-chlorobenzoic acid can be summarized as:
(1)ACD/LogP: 2.79;
(2)# of Rule of 5 Violations: 0;
(3)ACD/LogD (pH 5.5): 0.02;
(4)ACD/LogD (pH 7.4): -0.35;
(5)ACD/BCF (pH 5.5): 1;
(6)ACD/BCF (pH 7.4): 1;
(7)ACD/KOC (pH 5.5): 1.32;
(8)ACD/KOC (pH 7.4): 1;
(9)#H bond acceptors: 2;
(10)#H bond donors: 1;
(11)#Freely Rotating Bonds: 1;
(12)Index of Refraction: 1.621;
(13)Molar Refractivity: 45.76 cm3;
(14)Molar Volume: 130 cm3;
(15)Polarizability: 18.14×10-24 cm3;
(16)Surface Tension: 55.9 dyne/cm;
(17)Enthalpy of Vaporization: 59.81 kJ/mol;
(18)Vapour Pressure: 0.0001 mmHg at 25°C;
(19)Rotatable Bond Count: 1;
(20)Exact Mass: 233.90832;
(21)MonoIsotopic Mass: 233.90832;
(22)Topological Polar Surface Area: 37.3;
(23)Heavy Atom Count: 11;
(24)Complexity: 163.
Preparation of 5-Bromo-2-chlorobenzoic acid: It can be obtained by 1-bromo-4-chloro-benzene and carbon dioxide. This reaction needs reagent 2,2,6,6-tetramethylpiperidine, butyllithium and solvent tetrahydrofuran and hexane at temperature of -75 °C. The reaction time is 2 hours. The yield is 52%.
Uses of 5-Bromo-2-chlorobenzoic acid: It can be used to produce 2-chloro-5-deuteriobenzoic acid. This reaction needs reagent sodium carbonate, Raney Cu-Al alloy and solvent D2O at temperature of 65 °C. The reaction time is 8 hours. The yield is 88%.
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