2-chloro-N-propylacetamide

• ChemBase ID: 58051
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C(=O)(NCCC)CCl
• Canonical SMILES: CCCNC(=O)CCl
• InChI: InChI=1S/C5H10ClNO/c1-2-3-7-5(8)4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: SHWUYQDIJUWTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13916-39-7
• MDL Number: MFCD01355490
• PubChem SID: 162062814
• PubChem CID: 222357

CALCULATED PROPERTIES

• Acid pKa: 13.19429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6100619
• LogD (pH = 7.4): 0.6100613
• Log P: 0.6100619
• Molar Refractivity: 33.3884 cm^3
• Polarizability: 13.025645 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.926

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%