N-[3-(2-chloroacetyl)-2,4,6-trimethylphenyl]acetamide

• ChemBase ID: 245918
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: c1(c(c(cc(c1C(=O)CCl)C)C)NC(=O)C)C
• Canonical SMILES: ClCC(=O)c1c(C)cc(c(c1C)NC(=O)C)C
• InChI: InChI=1S/C13H16ClNO2/c1-7-5-8(2)13(15-10(4)16)9(3)12(7)11(17)6-14/h5H,6H2,1-4H3,(H,15,16)
• InChIKey: BCEROUJKBXVEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-chloroacetyl)-2,4,6-trimethylphenyl]acetamide
• IUPAC Traditional name: N-[3-(2-chloroacetyl)-2,4,6-trimethylphenyl]acetamide
• Synonyms: N-[3-(chloroacetyl)-2,4,6-trimethylphenyl]acetamide

Database IDs

• MDL Number: MFCD06655319
• PubChem SID: 164301828
• PubChem CID: 4961884

CALCULATED PROPERTIES

• Acid pKa: 14.746174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8462117
• LogD (pH = 7.4): 2.8462117
• Log P: 2.8462117
• Molar Refractivity: 71.2006 cm^3
• Polarizability: 26.075554 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%