3-(3-formylphenoxymethyl)benzoic acid

• ChemBase ID: 271811
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1cc(COc2cc(C=O)ccc2)ccc1)O
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H12O4/c16-9-11-3-2-6-14(8-11)19-10-12-4-1-5-13(7-12)15(17)18/h1-9H,10H2,(H,17,18)
• InChIKey: JEWNIZNQBFYNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-formylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(3-formylphenoxymethyl)benzoic acid
• Synonyms: 3-(3-formylphenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD12544993
• PubChem SID: 164327721
• PubChem CID: 43362714

CALCULATED PROPERTIES

• Acid pKa: 4.0187826
• 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: 26.658817 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%