4-[4-(cyanomethyl)phenoxy]benzoic acid

• ChemBase ID: 272757
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: N#CCc1ccc(Oc2ccc(C(=O)O)cc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H11NO3/c16-10-9-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)15(17)18/h1-8H,9H2,(H,17,18)
• InChIKey: XSEZPZNMAQLSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyanomethyl)phenoxy]benzoic acid
• IUPAC Traditional name: 4-[4-(cyanomethyl)phenoxy]benzoic acid
• Synonyms: 4-[4-(cyanomethyl)phenoxy]benzoic acid

Database IDs

• MDL Number: MFCD12452313
• PubChem SID: 164328667
• PubChem CID: 28605043

CALCULATED PROPERTIES

• Acid pKa: 4.29882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.601165
• LogD (pH = 7.4): -0.13703957
• Log P: 2.826813
• Molar Refractivity: 69.8419 cm^3
• Polarizability: 26.501757 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.405

Product Information

• Purity: 95%