2-bromo-4-methoxybenzoic acid

• ChemBase ID: 267272
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(cc(cc1)OC)Br)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: SEJVMKLJNIKFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxybenzoic acid
• IUPAC Traditional name: 2-bromo-4-methoxybenzoic acid
• Synonyms: 2-bromo-4-methoxybenzoic acid

Database IDs

• CAS Number: 74317-85-4
• MDL Number: MFCD11044843
• PubChem SID: 164323182
• PubChem CID: 14484713

CALCULATED PROPERTIES

• Acid pKa: 3.5513291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29963374
• LogD (pH = 7.4): -1.1175015
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.164288 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%; 95+%