N-(butan-2-yl)-2-chloroacetamide

• ChemBase ID: 37662
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NC(CC)C)CCl
• Canonical SMILES: CCC(NC(=O)CCl)C
• InChI: InChI=1S/C6H12ClNO/c1-3-5(2)8-6(9)4-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: NQOKLKIMNNTVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32322-73-9
• MDL Number: MFCD00791326
• PubChem SID: 161000969
• PubChem CID: 3138632

CALCULATED PROPERTIES

• Acid pKa: 13.251787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.026637
• LogD (pH = 7.4): 1.0266364
• Log P: 1.026637
• Molar Refractivity: 37.8072 cm^3
• Polarizability: 14.850778 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false