3-(4-formylphenoxymethyl)benzoic acid

• ChemBase ID: 311549
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1cc(COc2ccc(C=O)cc2)ccc1)O
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H12O4/c16-9-11-4-6-14(7-5-11)19-10-12-2-1-3-13(8-12)15(17)18/h1-9H,10H2,(H,17,18)
• InChIKey: NALDNBPQKSJDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(4-formylphenoxymethyl)benzoic acid
• Synonyms: 3-[(4-formylphenoxy)methyl]benzoic acid

Database IDs

• CAS Number: 479578-95-5
• MDL Number: MFCD02605348

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4186755
• LogD (pH = 7.4): -0.23806481
• Log P: 2.910133
• Molar Refractivity: 70.974 cm^3
• Polarizability: 26.65822 Å^3
• Polar Surface Area: 63.6 Å^2