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

• ChemBase ID: 229304
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(NC(=O)CCl)c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1NC(=O)CCl)C
• InChI: InChI=1S/C12H16ClNO/c1-3-9(2)10-6-4-5-7-11(10)14-12(15)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
• InChIKey: CFRLWPOECXAQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147299
• PubChem SID: 164285214
• PubChem CID: 3606209

CALCULATED PROPERTIES

• Acid pKa: 13.485623
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.437878
• LogD (pH = 7.4): 3.4378774
• Log P: 3.437878
• Molar Refractivity: 64.466 cm^3
• Polarizability: 24.313244 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%