tert-butyl N-[4-(4-cyanophenyl)phenyl]carbamate

• ChemBase ID: 800954
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N(C(=O)OC(C)(C)C)c1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-16-10-8-15(9-11-16)14-6-4-13(12-19)5-7-14/h4-11H,1-3H3,(H,20,21)
• InChIKey: QGYXCPXPLNAAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(4-cyanophenyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(4-cyanophenyl)phenyl]carbamate
• Synonyms: (4'-Cyano-biphenyl-4-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 672309-99-8

CALCULATED PROPERTIES

• Acid pKa: 13.007004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3875284
• LogD (pH = 7.4): 4.3875275
• Log P: 4.3875284
• Molar Refractivity: 87.208 cm^3
• Polarizability: 34.221302 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%