methyl N-(2-chloropropanoyl)carbamate

• ChemBase ID: 250236
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: N(C(=O)C(Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)NC(=O)C(Cl)C
• InChI: InChI=1S/C5H8ClNO3/c1-3(6)4(8)7-5(9)10-2/h3H,1-2H3,(H,7,8,9)
• InChIKey: IARLQUFRBPPLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-chloropropanoyl)carbamate
• IUPAC Traditional name: methyl N-(2-chloropropanoyl)carbamate
• Synonyms: methyl 2-chloropropanoylcarbamate

Database IDs

• CAS Number: 24224-08-6
• MDL Number: MFCD07343830
• PubChem SID: 164306146
• PubChem CID: 16226730

CALCULATED PROPERTIES

• Acid pKa: 7.29991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67696714
• LogD (pH = 7.4): 0.33595905
• Log P: 0.68371916
• Molar Refractivity: 34.9025 cm^3
• Polarizability: 13.960206 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -0.326

Product Information

• Purity: 95%