Basic information
- Name:
5-Bromo-2-chlorobenzoic acid
- CAS No.:
21739-92-4
- Molecular Structure:
- Formula:
- C7H4BrClO2
- Molecular Weight:
- 235.46
- Synonyms:
- 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;
- EINECS:
- 244-558-5
- Density:
- 1.809 g/cm3
- Melting Point:
- 154-156 °C(lit.)
- Boiling Point:
- 324.5 °C at 760 mmHg
- Flash Point:
- 150.1 °C
- Appearance:
- white to light yellow crystal powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-37/39 Details
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Standards and Recommendations
5-Bromo-2-Chlorobenzoic Acid
Appearance: White to off white powder
Packing: 25Kgs fiber drum
Assay: 99.5%
Specification
The IUPAC name of this chemical is 5-bromo-2-chlorobenzoic acid. With the CAS registry number 21739-92-4, it is also named as benzoic acid, 5-bromo-2-chloro-. The product's categories are Blocks; Bromides; Carboxes; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Organic acids; Miscellaneous; Acids & Esters; Bromine Compounds; Chlorine Compounds; C7; Carbonyl Compounds; Carboxylic Acids; Benzoic Acid Series. It is white to light yellow crystal powder which should be sealed in the container and stored in the cool and dry place.
The other 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%.
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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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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1c(C(=O)O)cc(Br)cc1
2. InChI:InChI=1/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
3. InChIKey:FGERXQWKKIVFQG-UHFFFAOYAG
