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22921-68-2

Basic Information
CAS No.: 22921-68-2
Name: 2-BROMO-5-METHOXYBENZOIC ACID
Article Data: 35
Molecular Structure:
Molecular Structure of 22921-68-2 (2-BROMO-5-METHOXYBENZOIC ACID)
Formula: C8H7BrO3
Molecular Weight: 231.046
Synonyms: m-Anisicacid, 6-bromo- (6CI,7CI,8CI);2-Bromo-5-(methyloxy)benzoic acid;5-Methoxy-2-bromobenzoic acid;
EINECS: 245-329-2
Density: 1.625 g/cm3
Melting Point: 157-159 °C(lit.)
Boiling Point: 337.8 °C at 760 mmHg
Flash Point: 158.1 °C
Appearance: white to light yellow crystal powder
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes: R36/37/38
PSA: 46.53000
LogP: 2.15590
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Specification

This chemical is called Benzoic acid, 2-bromo-5-methoxy-, and its systematic name is 2-Bromo-5-methoxybenzoic acid. With the molecular formula of C8H7BrO3, its product categories are Blocks; Bromides; Carboxes; Acids and Derivatives; Halides; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Organic Acids; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds; C8; Carbonyl Compounds;Carboxylic Acids. The CAS registry number of this chemical is 22921-68-2. In addition, this chemical should be sealed in the cool and dry place, away from oxides, acid and alkali.

Other characteristics of the Benzoic acid, 2-bromo-5-methoxy- can be summarised as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 47.55 cm3; (15)Molar Volume: 142.1 cm3; (16)Polarizability: 18.85×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.625 g/cm3; (19)Flash Point: 158.1 °C; (20)Enthalpy of Vaporization: 61.33 kJ/mol; (21)Boiling Point: 337.8 °C at 760 mmHg; (22)Vapour Pressure: 4E-05 mmHg at 25°C.

Production method of this chemical: The Benzoic acid, 2-bromo-5-methoxy- could be obtained by the reactant of 3-methoxy-benzoic acid. This reaction needs the reagents of bromine, aqueous acetic acid.

Uses of this chemical: The Benzoic acid, 2-bromo-5-methoxy- could react with 2-methoxy-aniline, and obtain the 2-o-anisidino-5-methoxy-benzoic acid. This reaction needs the reagents of Cu, K2CO3, and the solvent of 3-methyl-butan-1-ol. The yield is 67.5 %. In addition, this reaction should be taken for 4 hours at the temperature of 130 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1cc(OC)ccc1Br
2.InChI: InChI=1/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
3.InChIKey: ODHJOROUCITYNF-UHFFFAOYAI