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585-76-2

Basic Information
CAS No.: 585-76-2
Name: 3-Bromobenzoic acid
Molecular Structure:
Molecular Structure of 585-76-2 (3-Bromobenzoic acid)
Formula: C7H5BrO2
Molecular Weight: 201.02
Synonyms: Benzoic acid, m-bromo- (8CI);m-Bromobenzoic acid;Benzoic acid, m-bromo-;Benzoic acid, 3-bromo-;
EINECS: 209-562-3
Density: 1.701 g/cm3
Melting Point: 154-158 °C
Boiling Point: 308.2 °C at 760 mmHg
Flash Point: 140.2 °C
Solubility: 0.54 g/L (32 °C) in water
Appearance: White to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38-37/38-36
Safety: 26-36-37/39
Transport Information:
PSA: 37.30000
LogP: 2.14730
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Specification

The IUPAC name of this chemical is 3-bromobenzoic acid. With the CAS registry number 585-76-2, it is also named as Benzoic acid, 3-bromo-. The product's categories are Blocks; Carboxes; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid Derivative; Acids & Esters; Bromine Compounds; C7; Carbonyl Compounds; Carboxylic Acids. It is white to light yellow crystal powder which is soluble in alcohol and ether.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 1.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.78; (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: 1.608; (13)Molar Refractivity: 40.87 cm3; (14)Molar Volume: 118.1 cm3; (15)Polarizability: 16.2×10-24 cm3; (16)Surface Tension: 53.7 dyne/cm; (17)Enthalpy of Vaporization: 57.95 kJ/mol; (18)Vapour Pressure: 0.0003 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 199.947292; (21)MonoIsotopic Mass: 199.947292; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 10; (24)Complexity: 136.

Preparation of 3-Bromobenzoic acid: It can be obtained by m-bromotoluene through the oxidation of potassium permanganate. Mixing the m-bromotoluene, potassium hydroxide and water and heating to boiling. Adding potassium permanganate slowly, then refluxing 4h. After filtrate and acidification, filtering to get the crude. Using ammonia to disolve the crude in ethanol, and then using hydrochloric acid to acidize. Finally, after filtration and washing, we can get the product.

Uses of 3-Bromobenzoic acid: It can react with methanol to get 3-bromo-benzoic acid methyl ester. This reaction needs reagent HCl.

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 protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(Br)ccc1
2. InChI:InChI=1/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
3. InChIKey:VOIZNVUXCQLQHS-UHFFFAOYAC