methyl 4-(4-cyanophenyl)benzoate

• ChemBase ID: 42452
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: C(=O)(c1ccc(c2ccc(cc2)C#N)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H11NO2/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9H,1H3
• InChIKey: FIYLQUDLOIWNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-cyanophenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-cyanophenyl)benzoate
• Synonyms: Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 89900-95-8
• MDL Number: MFCD03791240
• PubChem SID: 162047215
• PubChem CID: 2764426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4800444
• LogD (pH = 7.4): 3.4800444
• Log P: 3.4800444
• Molar Refractivity: 68.9411 cm^3
• Polarizability: 27.55356 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133 °C; 130-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%