2-bromo-3-methylbenzoic acid

• ChemBase ID: 6964
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1cc(c(c(c1)C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1Br)C
• InChI: InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: LSRTWJCYIWGKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylbenzoic acid
• IUPAC Traditional name: 2-bromo-3-methylbenzoic acid
• Synonyms: 2-Bromo-3-methylbenzoic acid; 2-Bromo-3-methylbenzoic acid; 2-Bromo-3-carboxytoluene; 2-溴-3-甲基苯甲酸

Database IDs

• CAS Number: 53663-39-1
• MDL Number: MFCD00079721
• PubChem SID: 24879854; 160970271
• PubChem CID: 2735588

CALCULATED PROPERTIES

• Acid pKa: 3.256583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6890276
• LogD (pH = 7.4): -0.5219381
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.33031 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 134-137°C; 135-138 °C(lit.); 135-138°C
• Hydrophobicity(logP): 2.695

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: Br(CH3)C6H3COOH

DETAILS

Sigma Aldrich - 560219

Packaging
1, 5 g in glass bottle