3-[4-(2-chloroacetyl)phenyl]propanamide

• ChemBase ID: 275330
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(N)CCc1ccc(C(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CCC(=O)N
• InChI: InChI=1S/C11H12ClNO2/c12-7-10(14)9-4-1-8(2-5-9)3-6-11(13)15/h1-2,4-5H,3,6-7H2,(H2,13,15)
• InChIKey: YKZSIQPTBGKAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chloroacetyl)phenyl]propanamide
• IUPAC Traditional name: 3-[4-(2-chloroacetyl)phenyl]propanamide
• Synonyms: 3-[4-(2-chloroacetyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD18917331
• PubChem SID: 164331240
• PubChem CID: 54593637

CALCULATED PROPERTIES

• Acid pKa: 15.025767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3436114
• LogD (pH = 7.4): 1.3436115
• Log P: 1.3436115
• Molar Refractivity: 58.9448 cm^3
• Polarizability: 22.640018 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.535

Product Information

• Purity: 95%