2-chloroethyl N-carbamoylcarbamate

• ChemBase ID: 263922
• Molecular Formular: C4H7ClN2O3
• Molecular Mass: 166.56298
• Monoisotopic Mass: 166.01451977
• SMILES: N(C(=O)N)C(=O)OCCCl
• Canonical SMILES: NC(=O)NC(=O)OCCCl
• InChI: InChI=1S/C4H7ClN2O3/c5-1-2-10-4(9)7-3(6)8/h1-2H2,(H3,6,7,8,9)
• InChIKey: NWDWVJTZVDWYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl N-carbamoylcarbamate
• IUPAC Traditional name: 2-chloroethyl N-carbamoylcarbamate
• Synonyms: 2-chloroethyl N-carbamoylcarbamate

Database IDs

• MDL Number: MFCD01737765
• PubChem SID: 164319832
• PubChem CID: 3027860

CALCULATED PROPERTIES

• Acid pKa: 8.357676
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.092039995
• LogD (pH = 7.4): -0.13631421
• Log P: -0.091444574
• Molar Refractivity: 33.6754 cm^3
• Polarizability: 13.33923 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%