N-(4-tert-butylphenyl)-2-chloroacetamide

• ChemBase ID: 86620
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(c1ccc(cc1)C(C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16ClNO/c1-12(2,3)9-4-6-10(7-5-9)14-11(15)8-13/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: SJBCCFZTXLOITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-2-chloroacetamide
• Synonyms: N-(4-tert-butylphenyl)-2-chloroacetamide; N1-[4-(tert-butyl)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 20330-46-5
• MDL Number: MFCD00084910
• PubChem SID: 162073736
• PubChem CID: 2799619

CALCULATED PROPERTIES

• Acid pKa: 13.705727
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2933562
• LogD (pH = 7.4): 3.293356
• Log P: 3.2933562
• Molar Refractivity: 64.3401 cm^3
• Polarizability: 24.311611 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.124

Product Information

• Purity: 95+%; 97%