3-bromo-5-methylbenzoic acid

• ChemBase ID: 68854
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1cc(cc(c1)C)Br)O
• Canonical SMILES: Cc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C8H7BrO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
• InChIKey: NWOMVQDBDBUANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylbenzoic acid
• IUPAC Traditional name: 3-bromo-5-methylbenzoic acid
• Synonyms: 3-Bromo-5-methylbenzoic acid; 3-Bromo-5-methyl-benzoic acid

Database IDs

• CAS Number: 58530-13-5
• MDL Number: MFCD02684926
• PubChem SID: 162034584
• PubChem CID: 3433127

CALCULATED PROPERTIES

• Acid pKa: 3.9365506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3425169
• LogD (pH = 7.4): -0.2813219
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.32634 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%