3-bromo-2-methylbenzoic acid

• ChemBase ID: 6967
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1cc(c(c(c1)Br)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1C)Br
• InChI: InChI=1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: BJGKVCKGUBYULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylbenzoic acid
• IUPAC Traditional name: 3-bromo-2-methylbenzoic acid
• Synonyms: 3-Bromo-2-methylbenzoic acid; 2-Bromo-6-carboxytoluene; 3-Bromo-2-methylbenzoic acid; 3-溴-2-甲基苯甲酸

Database IDs

• CAS Number: 76006-33-2
• MDL Number: MFCD00270097
• PubChem SID: 160970274; 24879849
• PubChem CID: 2735590

CALCULATED PROPERTIES

• Acid pKa: 3.8343508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2439771
• LogD (pH = 7.4): -0.333267
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.328505 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C(lit.); 154-156°C
• Hydrophobicity(logP): 3.045

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Air Sensitive
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Br(CH3)C6H3COOH

DETAILS

Sigma Aldrich - 560162

Packaging
5 g in glass bottle