4-tert-butyl-N-(2-chloroacetyl)benzamide

• ChemBase ID: 234162
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(NC(=O)CCl)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H16ClNO2/c1-13(2,3)10-6-4-9(5-7-10)12(17)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16,17)
• InChIKey: ALBWKNRMLYBAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-(2-chloroacetyl)benzamide
• IUPAC Traditional name: 4-tert-butyl-N-(2-chloroacetyl)benzamide
• Synonyms: 4-tert-butyl-N-(chloroacetyl)benzamide

Database IDs

• MDL Number: MFCD05263777
• PubChem SID: 164290072
• PubChem CID: 3711647

CALCULATED PROPERTIES

• Acid pKa: 7.8064084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8720329
• LogD (pH = 7.4): 2.7324545
• Log P: 2.8948946
• Molar Refractivity: 68.1214 cm^3
• Polarizability: 26.041817 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.11

Product Information

• Purity: 95%