2-(benzyloxy)-5-formylbenzoic acid

• ChemBase ID: 291325
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: O=C(O)c1cc(C=O)ccc1OCc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H12O4/c16-9-12-6-7-14(13(8-12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18)
• InChIKey: FTTVXHXKTPOQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-formylbenzoic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-formylbenzoic acid
• Synonyms: 2-(Benzyloxy)-5-formylbenzoic acid

Database IDs

• CAS Number: 169209-25-0
• MDL Number: MFCD03160749
• PubChem SID: 180676856
• PubChem CID: 969870

CALCULATED PROPERTIES

• Acid pKa: 3.5440214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9608177
• LogD (pH = 7.4): -0.4516327
• Log P: 2.910133
• Molar Refractivity: 70.974 cm^3
• Polarizability: 26.6614 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%