N-(2-chloroacetyl)-4-methoxybenzamide

• ChemBase ID: 231713
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(NC(=O)CCl)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C10H10ClNO3/c1-15-8-4-2-7(3-5-8)10(14)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13,14)
• InChIKey: UOKWEUUCADMNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-4-methoxybenzamide
• IUPAC Traditional name: N-(2-chloroacetyl)-4-methoxybenzamide
• Synonyms: N-(2-Chloro-acetyl)-4-methoxy-benzamide

Database IDs

• CAS Number: 57764-60-0
• MDL Number: MFCD03978446
• PubChem SID: 164287623
• PubChem CID: 2431952

CALCULATED PROPERTIES

• Acid pKa: 7.8577437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1688747
• LogD (pH = 7.4): 1.0426984
• Log P: 1.1921669
• Molar Refractivity: 55.9187 cm^3
• Polarizability: 21.347513 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%