4-(4-cyano-2-methylphenoxy)benzoic acid

• ChemBase ID: 237336
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: N#Cc1cc(c(Oc2ccc(C(=O)O)cc2)cc1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H11NO3/c1-10-8-11(9-16)2-7-14(10)19-13-5-3-12(4-6-13)15(17)18/h2-8H,1H3,(H,17,18)
• InChIKey: AVGZNBHMWZPESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyano-2-methylphenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-cyano-2-methylphenoxy)benzoic acid
• Synonyms: 4-(4-cyano-2-methylphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD16385429
• PubChem SID: 164293246
• PubChem CID: 61395639

CALCULATED PROPERTIES

• Acid pKa: 4.298256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2744575
• LogD (pH = 7.4): 0.53637075
• Log P: 3.5006335
• Molar Refractivity: 70.3178 cm^3
• Polarizability: 26.574581 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 3.915

Product Information

• Purity: 95%