3-chloro-N-ethylpropanamide

• ChemBase ID: 57283
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C(=O)(CCCl)NCC
• Canonical SMILES: ClCCC(=O)NCC
• InChI: InChI=1S/C5H10ClNO/c1-2-7-5(8)3-4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: HGHIRFMAVFBVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-ethylpropanamide
• IUPAC Traditional name: 3-chloro-N-ethylpropanamide
• Synonyms: 3-Chloro-N-ethylpropanamide

Database IDs

• CAS Number: 4269-31-2
• MDL Number: MFCD02973600
• PubChem SID: 162062046
• PubChem CID: 3519145

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.32455224
• LogD (pH = 7.4): 0.32455218
• Log P: 0.32455224
• Molar Refractivity: 33.5638 cm^3
• Polarizability: 13.023137 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.1726465
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.043

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%