N-[4-(butan-2-yl)phenyl]-2-chloroacetamide

• ChemBase ID: 229274
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(Nc1ccc(cc1)C(CC)C)CCl
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CCl)C
• InChI: InChI=1S/C12H16ClNO/c1-3-9(2)10-4-6-11(7-5-10)14-12(15)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
• InChIKey: VHCITOVVEMWCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: 2-chloro-N-[4-(sec-butyl)phenyl]acetamide
• Synonyms: N-(4-sec-butylphenyl)-2-chloroacetamide; N-[4-(butan-2-yl)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 20331-26-4
• MDL Number: MFCD03147362
• PubChem SID: 164285184
• PubChem CID: 3595233

CALCULATED PROPERTIES

• Acid pKa: 13.7230425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.437878
• LogD (pH = 7.4): 3.4378777
• Log P: 3.437878
• Molar Refractivity: 64.466 cm^3
• Polarizability: 24.312254 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.73

Product Information

• Purity: 95%