tert-butyl N-[(2-chloro-4-cyanophenyl)methyl]carbamate

• ChemBase ID: 802899
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cc(cc1)C#N)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-8-10-5-4-9(7-15)6-11(10)14/h4-6H,8H2,1-3H3,(H,16,17)
• InChIKey: CZDFVHVDBCSNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-chloro-4-cyanophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-chloro-4-cyanophenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 2-CHLORO-4-CYANOBENZYLCARBAMATE

Database IDs

• CAS Number: 939980-27-5

CALCULATED PROPERTIES

• Acid pKa: 12.539407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0512524
• LogD (pH = 7.4): 3.0512497
• Log P: 3.0512526
• Molar Refractivity: 69.9308 cm^3
• Polarizability: 27.00415 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%