2-bromo-3-methoxybenzoic acid

• ChemBase ID: 294212
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(O)c1cccc(OC)c1Br
• Canonical SMILES: COc1cccc(c1Br)C(=O)O
• InChI: InChI=1S/C8H7BrO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: AOGGEUOQUYCZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methoxybenzoic acid
• IUPAC Traditional name: 2-bromo-3-methoxybenzoic acid
• Synonyms: 2-Bromo-3-methoxybenzoic acid

Database IDs

• CAS Number: 88377-29-1
• MDL Number: MFCD11848447
• PubChem SID: 180679743
• PubChem CID: 145162

CALCULATED PROPERTIES

• Acid pKa: 3.0088089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21263124
• LogD (pH = 7.4): -1.231627
• Log P: 2.24191
• Molar Refractivity: 47.4002 cm^3
• Polarizability: 18.171444 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%