3-bromo-2-hydroxy-5-methylbenzoic acid

• ChemBase ID: 260900
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(c(cc(c1)C)Br)O)C(=O)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H7BrO3/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,10H,1H3,(H,11,12)
• InChIKey: POGDQQPHOPNJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-methylbenzoic acid
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-methylbenzoic acid
• Synonyms: 3-bromo-2-hydroxy-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD11203648
• PubChem SID: 164316810
• PubChem CID: 12540046

CALCULATED PROPERTIES

• Acid pKa: 2.6442795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48660105
• LogD (pH = 7.4): -0.24500313
• Log P: 3.2594373
• Molar Refractivity: 47.9591 cm^3
• Polarizability: 18.039648 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%