N-(2-acetylphenyl)-4-chlorobutanamide

• ChemBase ID: 250311
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: c1(c(NC(=O)CCCCl)cccc1)C(=O)C
• Canonical SMILES: ClCCCC(=O)Nc1ccccc1C(=O)C
• InChI: InChI=1S/C12H14ClNO2/c1-9(15)10-5-2-3-6-11(10)14-12(16)7-4-8-13/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)
• InChIKey: RZVSAGPFKZLLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetylphenyl)-4-chlorobutanamide
• IUPAC Traditional name: N-(2-acetylphenyl)-4-chlorobutanamide
• Synonyms: N-(2-acetylphenyl)-4-chlorobutanamide

Database IDs

• MDL Number: MFCD07344327
• PubChem SID: 164306221
• PubChem CID: 7130897

CALCULATED PROPERTIES

• Acid pKa: 12.826424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4816215
• LogD (pH = 7.4): 2.4816198
• Log P: 2.4816215
• Molar Refractivity: 65.5314 cm^3
• Polarizability: 24.46353 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%