2-chloro-N-ethylacetamide

• ChemBase ID: 118465
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: C(=O)(NCC)CCl
• Canonical SMILES: CCNC(=O)CCl
• InChI: InChI=1S/C4H8ClNO/c1-2-6-4(7)3-5/h2-3H2,1H3,(H,6,7)
• InChIKey: JUBORNFANZZVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-ethylacetamide
• Synonyms: 2-chloro-N-ethylacetamide

Database IDs

• CAS Number: 105-35-1
• MDL Number: MFCD00040868
• PubChem SID: 162103161
• PubChem CID: 66044

CALCULATED PROPERTIES

• Acid pKa: 12.991039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08753949
• LogD (pH = 7.4): 0.08753852
• Log P: 0.0875395
• Molar Refractivity: 28.8644 cm^3
• Polarizability: 11.205989 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.312

Product Information

• Purity: 95+%