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

• ChemBase ID: 249312
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)c1ccccc1
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H12ClNO2/c16-10-14(18)11-6-8-13(9-7-11)17-15(19)12-4-2-1-3-5-12/h1-9H,10H2,(H,17,19)
• InChIKey: CSABDAXPSTVWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655697
• PubChem SID: 164305222
• PubChem CID: 4962269

CALCULATED PROPERTIES

• Acid pKa: 11.398839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1601214
• LogD (pH = 7.4): 3.1600807
• Log P: 3.160122
• Molar Refractivity: 76.7475 cm^3
• Polarizability: 28.490284 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.671

Product Information

• Purity: 95%