4-(4-methoxyphenyl)benzonitrile

• ChemBase ID: 77107
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: O(c1ccc(cc1)c1ccc(cc1)C#N)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C14H11NO/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H,1H3
• InChIKey: RINYLKSNGRLNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-methoxyphenyl)benzonitrile
• Synonyms: 4-Methoxy-[1,1'-biphenyl]-4'-carbonitrile; 4-(4-methoxyphenyl)benzonitrile

Database IDs

• CAS Number: 58743-77-4
• MDL Number: MFCD01003080
• PubChem SID: 162041981
• PubChem CID: 93892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.318896
• LogD (pH = 7.4): 3.318896
• Log P: 3.318896
• Molar Refractivity: 63.379 cm^3
• Polarizability: 25.704065 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.447

Product Information

• Purity: 95%