4-bromo-2-methylbenzoic acid

• ChemBase ID: 29756
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1c(cc(cc1)Br)C)O
• Canonical SMILES: Brc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbenzoic acid
• IUPAC Traditional name: 4-bromo-2-methylbenzoic acid
• Synonyms: 4-Bromo-2-methylbenzoic acid; 2-Methyl-4-bromobenzoic acid; 4-Bromo-o-toluic acid; 4-Bromo-2-methyl-benzoic acid; 5-Bromo-2-carboxytoluene; 4-Bromo-2-methylbenzoic acid; 4-溴-2-甲基苯甲酸

Database IDs

• CAS Number: 68837-59-2
• EC Number: 272-437-7
• MDL Number: MFCD00040905
• Beilstein Number: 2249816
• PubChem SID: 24884714; 160993063
• PubChem CID: 99570

CALCULATED PROPERTIES

• Acid pKa: 3.925455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3318332
• LogD (pH = 7.4): -0.28725144
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.32713 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 184°C; 180-184 °C; 180-184°C; 182-184°C; 186-187°C
• Hydrophobicity(logP): 3.045

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: BrC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 665126

Application
Building block used in a preparation of anthranilic acids possessing antibacterial activity.1
Packaging
5, 25, 100 g in glass bottle