3-(4-cyanophenoxymethyl)benzoic acid

• ChemBase ID: 275164
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: C(=O)(c1cc(COc2ccc(C#N)cc2)ccc1)O
• Canonical SMILES: N#Cc1ccc(cc1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H11NO3/c16-9-11-4-6-14(7-5-11)19-10-12-2-1-3-13(8-12)15(17)18/h1-8H,10H2,(H,17,18)
• InChIKey: VDGFDFDUGHYYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyanophenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(4-cyanophenoxymethyl)benzoic acid
• Synonyms: 3-(4-cyanophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD09951756
• PubChem SID: 164331074
• PubChem CID: 21300471

CALCULATED PROPERTIES

• Acid pKa: 4.0187826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5622693
• LogD (pH = 7.4): -0.09447097
• Log P: 3.0537267
• Molar Refractivity: 70.1116 cm^3
• Polarizability: 26.589205 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%