3-[(2-cyanophenyl)methoxy]benzoic acid

• ChemBase ID: 262300
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: C(=O)(c1cc(OCc2c(C#N)cccc2)ccc1)O
• Canonical SMILES: N#Cc1ccccc1COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H11NO3/c16-9-12-4-1-2-5-13(12)10-19-14-7-3-6-11(8-14)15(17)18/h1-8H,10H2,(H,17,18)
• InChIKey: RZXCBWFVNCPOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(2-cyanophenyl)methoxy]benzoic acid
• Synonyms: 3-[(2-cyanophenyl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD09804745
• PubChem SID: 164318210
• PubChem CID: 20115037

CALCULATED PROPERTIES

• Acid pKa: 3.8372939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.387542
• LogD (pH = 7.4): -0.19113109
• Log P: 3.0537267
• Molar Refractivity: 70.1116 cm^3
• Polarizability: 26.590437 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%