N-[4-(2-chloroacetyl)phenyl]-N-methylformamide

• ChemBase ID: 238452
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: N(C=O)(c1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N(C=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-12(7-13)9-4-2-8(3-5-9)10(14)6-11/h2-5,7H,6H2,1H3
• InChIKey: JTKOYZFANYMNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]-N-methylformamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]-N-methylformamide
• Synonyms: N-[4-(2-chloroacetyl)phenyl]-N-methylformamide

Database IDs

• MDL Number: MFCD11104739
• PubChem SID: 164294362
• PubChem CID: 43154712

CALCULATED PROPERTIES

• Acid pKa: 15.387149
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1213149
• LogD (pH = 7.4): 1.1213149
• Log P: 1.1213149
• Molar Refractivity: 54.7024 cm^3
• Polarizability: 20.797752 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%