4-chlorobutanamide

• ChemBase ID: 72251
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: C(=O)(N)CCCCl
• Canonical SMILES: ClCCCC(=O)N
• InChI: InChI=1S/C4H8ClNO/c5-3-1-2-4(6)7/h1-3H2,(H2,6,7)
• InChIKey: XYOXIERJKILWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutanamide
• IUPAC Traditional name: 4-chlorobutanamide
• Synonyms: 4-Chlorobutanamide

Database IDs

• CAS Number: 2455-04-1
• MDL Number: MFCD09739619
• PubChem SID: 162037339
• PubChem CID: 75564

CALCULATED PROPERTIES

• Acid pKa: 15.040135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.032729387
• LogD (pH = 7.4): 0.032729432
• Log P: 0.032729425
• Molar Refractivity: 28.6735 cm^3
• Polarizability: 11.203389 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT