3-bromo-4-hydroxy-5-methoxybenzoic acid

• ChemBase ID: 231591
• Molecular Formular: C8H7BrO4
• Molecular Mass: 247.04278
• Monoisotopic Mass: 245.9527707
• SMILES: c1(c(cc(C(=O)O)cc1OC)Br)O
• Canonical SMILES: COc1cc(cc(c1O)Br)C(=O)O
• InChI: InChI=1S/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
• InChIKey: FGOVBTMEPVEFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxy-5-methoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-hydroxy-5-methoxybenzoic acid
• Synonyms: 3-Bromo-4-hydroxy-5-methoxy-benzoic acid

Database IDs

• CAS Number: 2973-76-4
• MDL Number: MFCD03932016
• PubChem SID: 164287501
• PubChem CID: 80612

CALCULATED PROPERTIES

• Acid pKa: 4.0216355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44944972
• LogD (pH = 7.4): -1.2228771
• Log P: 1.9383447
• Molar Refractivity: 49.3811 cm^3
• Polarizability: 18.881641 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%