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5-Bromo-2-chlorobenzoic acid(CAS No. 21739-92-4)

5-Bromo-2-chlorobenzoic acid C7H4BrClO2 (cas 21739-92-4) Molecular Structure

21739-92-4 Structure

Identification and Related Records

【Name】
5-Bromo-2-chlorobenzoic acid
【Iupac name】
5-bromo-2-chlorobenzoic acid
【CAS Registry number】
21739-92-4
【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(EC#)】
244-558-5
【Molecular Formula】
C7H4BrClO2 (Products with the same molecular formula)
【Molecular Weight】
235.46
【Inchi】
InChI=1/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
【InChIKey】
FGERXQWKKIVFQG-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1Br)C(=O)O)Cl
【MOL File】
21739-92-4.mol

Chemical and Physical Properties

【Appearance】
White to beige powder.
【Density】
1.809 g/cm3
【Melting Point】
157-160℃
【Boiling Point】
324.5 °C at 760 mmHg
【Vapour】
0.0001mmHg at 25°C
【Flash Point】
150.1 °C
【Water】
very soluble in water
【Solubilities】
very soluble in water
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29163900
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:235.46246 [g/mol]
Molecular Formula:C7H4BrClO2
XLogP3:2.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:233.90832
MonoIsotopic Mass:233.90832
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Formal Charge:0
Complexity:163
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【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%.

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%.?

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

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