tert-butyl N-[3-(chloromethyl)phenyl]carbamate

• ChemBase ID: 239539
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(Nc1cc(CCl)ccc1)OC(C)(C)C
• Canonical SMILES: ClCc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16ClNO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: RAHGJAIFYCYZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(chloromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(chloromethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[3-(chloromethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD22421768
• PubChem SID: 164295449
• PubChem CID: 21702025

CALCULATED PROPERTIES

• Acid pKa: 12.988792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4714491
• LogD (pH = 7.4): 3.471448
• Log P: 3.4714491
• Molar Refractivity: 66.2171 cm^3
• Polarizability: 25.091476 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.41

Product Information

• Purity: 95%