2-chloro-N-propylpropanamide

• ChemBase ID: 37721
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NCCC)C(Cl)C
• Canonical SMILES: CCCNC(=O)C(Cl)C
• InChI: InChI=1S/C6H12ClNO/c1-3-4-8-6(9)5(2)7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: IKLVINQONMOKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propylpropanamide
• IUPAC Traditional name: 2-chloro-N-propylpropanamide
• Synonyms: 2-Chloro-N-propylpropanamide

Database IDs

• CAS Number: 94318-71-5
• MDL Number: MFCD09802012
• PubChem SID: 161001028
• PubChem CID: 25220607

CALCULATED PROPERTIES

• Acid pKa: 13.302064
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1788261
• LogD (pH = 7.4): 1.1788256
• Log P: 1.1788261
• Molar Refractivity: 37.8823 cm^3
• Polarizability: 14.8517 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.122

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%