ethyl N-(2-chloroethyl)carbamate

• ChemBase ID: 797188
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: N(C(=O)OCC)CCCl
• Canonical SMILES: ClCCNC(=O)OCC
• InChI: InChI=1S/C5H10ClNO2/c1-2-9-5(8)7-4-3-6/h2-4H2,1H3,(H,7,8)
• InChIKey: QHSHDVYEJKLXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-chloroethyl)carbamate
• IUPAC Traditional name: ethyl N-(2-chloroethyl)carbamate
• Synonyms: (2-Chloro-ethyl)-carbaMic acid ethyl ester

Database IDs

• CAS Number: 6329-26-6

CALCULATED PROPERTIES

• Acid pKa: 13.778348
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8339767
• LogD (pH = 7.4): 0.8339765
• Log P: 0.8339767
• Molar Refractivity: 35.0781 cm^3
• Polarizability: 13.77933 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%