ethyl N,N-bis(2-chloroethyl)carbamate

• ChemBase ID: 244725
• Molecular Formular: C7H13Cl2NO2
• Molecular Mass: 214.08962
• Monoisotopic Mass: 213.03233402
• SMILES: C(=O)(N(CCCl)CCCl)OCC
• Canonical SMILES: ClCCN(C(=O)OCC)CCCl
• InChI: InChI=1S/C7H13Cl2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3
• InChIKey: LKVXSBPPCRGKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N,N-bis(2-chloroethyl)carbamate
• IUPAC Traditional name: ethyl N,N-bis(2-chloroethyl)carbamate
• Synonyms: ethyl N,N-bis(2-chloroethyl)carbamate

Database IDs

• MDL Number: MFCD01737845
• PubChem SID: 164300635
• PubChem CID: 21635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7221426
• LogD (pH = 7.4): 1.7221426
• Log P: 1.7221426
• Molar Refractivity: 49.3181 cm^3
• Polarizability: 19.325083 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%