4-cyanophenyl 4-methylbenzoate

• ChemBase ID: 797155
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(C(=O)Oc2ccc(cc2)C#N)ccc(cc1)C
• Canonical SMILES: N#Cc1ccc(cc1)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H11NO2/c1-11-2-6-13(7-3-11)15(17)18-14-8-4-12(10-16)5-9-14/h2-9H,1H3
• InChIKey: QIAWNOODTBZTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 4-methylbenzoate
• IUPAC Traditional name: 4-cyanophenyl 4-methylbenzoate
• Synonyms: 4-Cyanophenyl 4-Methylbenzoate

Database IDs

• CAS Number: 32792-42-0

CALCULATED PROPERTIES

• Molar Refractivity: 68.6237 cm^3
• Polarizability: 26.071718 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.004199
• LogD (pH = 7.4): 4.004199
• Log P: 4.004199

PROPERTIES

Product Information

• Purity: 98%