4-[(2-cyanophenyl)methoxy]benzoic acid

• ChemBase ID: 257560
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: N#Cc1c(COc2ccc(C(=O)O)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H11NO3/c16-9-12-3-1-2-4-13(12)10-19-14-7-5-11(6-8-14)15(17)18/h1-8H,10H2,(H,17,18)
• InChIKey: XKECNJPQFMMODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyanophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(2-cyanophenyl)methoxy]benzoic acid
• Synonyms: 4-[(2-cyanobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09803241
• PubChem SID: 164313470
• PubChem CID: 20115438

CALCULATED PROPERTIES

• Acid pKa: 4.356266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8816525
• LogD (pH = 7.4): 0.13240178
• Log P: 3.0537267
• Molar Refractivity: 70.1116 cm^3
• Polarizability: 26.589903 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%