4-(4-methylphenoxy)benzonitrile

• ChemBase ID: 241086
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: N#Cc1ccc(Oc2ccc(cc2)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C14H11NO/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-9H,1H3
• InChIKey: ISMMAUUEMOWLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)benzonitrile
• IUPAC Traditional name: 4-(4-methylphenoxy)benzonitrile
• Synonyms: 4-(4-methylphenoxy)benzonitrile

Database IDs

• MDL Number: MFCD01360181
• PubChem SID: 164296996
• PubChem CID: 4046050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8430505
• LogD (pH = 7.4): 3.8430505
• Log P: 3.8430505
• Molar Refractivity: 63.0616 cm^3
• Polarizability: 24.271366 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 4.172

Product Information

• Purity: 95%