4-(4-cyanophenoxy)benzoic acid

• ChemBase ID: 80188
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H9NO3/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8H,(H,16,17)
• InChIKey: JBBCZYHRHADVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50793-29-8
• MDL Number: MFCD00185135
• PubChem SID: 162067308
• PubChem CID: 2179806

CALCULATED PROPERTIES

• Acid pKa: 4.298763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7615108
• LogD (pH = 7.4): 0.023318226
• Log P: 2.9872122
• Molar Refractivity: 65.2766 cm^3
• Polarizability: 24.810925 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%