5-formyl-2-methoxybenzoic acid

• ChemBase ID: 311776
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1(C(=O)O)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)C=O
• InChI: InChI=1S/C9H8O4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: TTZPGMWNBQKNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-methoxybenzoic acid
• IUPAC Traditional name: 5-formyl-2-methoxybenzoic acid
• Synonyms: 5-formyl-2-methoxybenzoic acid

Database IDs

• CAS Number: 84923-70-6
• MDL Number: MFCD01442588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74803996
• LogD (pH = 7.4): -2.170848
• Log P: 1.1856598
• Molar Refractivity: 46.3614 cm^3
• Polarizability: 17.13323 Å^3
• Polar Surface Area: 63.6 Å^2