3-(4-cyanophenoxy)benzoic acid

• ChemBase ID: 270167
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: C(=O)(c1cc(Oc2ccc(C#N)cc2)ccc1)O
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H9NO3/c15-9-10-4-6-12(7-5-10)18-13-3-1-2-11(8-13)14(16)17/h1-8H,(H,16,17)
• InChIKey: AZKSUIJUHZJOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00447014
• PubChem SID: 164326077
• PubChem CID: 785217

CALCULATED PROPERTIES

• Acid pKa: 3.8236423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3078477
• LogD (pH = 7.4): -0.26415324
• Log P: 2.9872122
• Molar Refractivity: 65.2766 cm^3
• Polarizability: 24.811413 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%