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

• ChemBase ID: 249105
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C(=O)(Nc1ccc(cc1)CC#N)OC(C)(C)C
• Canonical SMILES: N#CCc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11-6-4-10(5-7-11)8-9-14/h4-7H,8H2,1-3H3,(H,15,16)
• InChIKey: RMXGPJWRYXDDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(cyanomethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(cyanomethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[4-(cyanomethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD17465121
• PubChem SID: 164305015
• PubChem CID: 62305803

CALCULATED PROPERTIES

• Acid pKa: 12.981511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.579904
• LogD (pH = 7.4): 2.5799031
• Log P: 2.579904
• Molar Refractivity: 66.6371 cm^3
• Polarizability: 24.945808 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%