tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate

• ChemBase ID: 248192
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(OC(C)(C)C)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
• InChIKey: DRJONERMNYANKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD20275311
• PubChem SID: 164304102
• PubChem CID: 10562991

CALCULATED PROPERTIES

• Acid pKa: 14.727439
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4838176
• LogD (pH = 7.4): 3.4838176
• Log P: 3.4838176
• Molar Refractivity: 68.9642 cm^3
• Polarizability: 26.98824 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.889

Product Information

• Purity: 95%