N-butyl-2-chloroacetamide

• ChemBase ID: 16572
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NCCCC)CCl
• Canonical SMILES: CCCCNC(=O)CCl
• InChI: InChI=1S/C6H12ClNO/c1-2-3-4-8-6(9)5-7/h2-5H2,1H3,(H,8,9)
• InChIKey: XBTFKFOPYRYZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-chloroacetamide
• IUPAC Traditional name: N-butyl-2-chloroacetamide
• Synonyms: N-Butyl-2-chloro-acetamide; N-Butyl-2-chloroacetamide

Database IDs

• CAS Number: 5349-24-6
• MDL Number: MFCD00776256
• PubChem SID: 160979879
• PubChem CID: 219645

CALCULATED PROPERTIES

• Acid pKa: 13.361863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0546305
• LogD (pH = 7.4): 1.0546302
• Log P: 1.0546305
• Molar Refractivity: 37.9894 cm^3
• Polarizability: 14.850778 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%