(2-chloroacetyl)urea

• ChemBase ID: 118131
• Molecular Formular: C3H5ClN2O2
• Molecular Mass: 136.537
• Monoisotopic Mass: 136.00395509
• SMILES: N(C(=O)N)C(=O)CCl
• Canonical SMILES: NC(=O)NC(=O)CCl
• InChI: InChI=1S/C3H5ClN2O2/c4-1-2(7)6-3(5)8/h1H2,(H3,5,6,7,8)
• InChIKey: UIXTUDLFNOIGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroacetyl)urea
• IUPAC Traditional name: 2-chloroacetylurea
• Synonyms: (2-Chloro-acetyl)-urea

Database IDs

• CAS Number: 4791-21-3
• MDL Number: MFCD01676735
• PubChem SID: 162089502
• PubChem CID: 78516

CALCULATED PROPERTIES

• Acid pKa: 10.536014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8378857
• LogD (pH = 7.4): -0.83819515
• Log P: -0.83788174
• Molar Refractivity: 27.4617 cm^3
• Polarizability: 10.762975 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Partition Coefficient: -0.764
• Hydrophobicity(logP): -0.421

Product Information

• Purity: 95%; 95+%