(2-chloropropanoyl)urea

• ChemBase ID: 231940
• Molecular Formular: C4H7ClN2O2
• Molecular Mass: 150.56358
• Monoisotopic Mass: 150.01960515
• SMILES: N(C(=O)C(Cl)C)C(=O)N
• Canonical SMILES: CC(C(=O)NC(=O)N)Cl
• InChI: InChI=1S/C4H7ClN2O2/c1-2(5)3(8)7-4(6)9/h2H,1H3,(H3,6,7,8,9)
• InChIKey: RKAQGNOHJPPSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropropanoyl)urea
• IUPAC Traditional name: 2-chloropropanoylurea
• Synonyms: (2-Chloro-propionyl)-urea

Database IDs

• CAS Number: 24224-16-6
• MDL Number: MFCD03985182
• PubChem SID: 164287850
• PubChem CID: 5150651

CALCULATED PROPERTIES

• Acid pKa: 10.50538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26912174
• LogD (pH = 7.4): -0.269454
• Log P: -0.2691175
• Molar Refractivity: 31.9556 cm^3
• Polarizability: 12.554794 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%