2-chloro-N,N-diethyl-2-fluoroacetamide

• ChemBase ID: 9939
• Molecular Formular: C6H11ClFNO
• Molecular Mass: 167.6090432
• Monoisotopic Mass: 167.05131988
• SMILES: O=C(C(Cl)F)N(CC)CC
• Canonical SMILES: CCN(C(=O)C(Cl)F)CC
• InChI: InChI=1S/C6H11ClFNO/c1-3-9(4-2)6(10)5(7)8/h5H,3-4H2,1-2H3
• InChIKey: JCRDJKCRGITHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-diethyl-2-fluoroacetamide
• IUPAC Traditional name: 2-chloro-N,N-diethyl-2-fluoroacetamide
• Synonyms: N,N-Diethyl chlorofluoroacetamide

Database IDs

• CAS Number: 364-94-3
• MDL Number: MFCD00101818
• PubChem SID: 160973246
• PubChem CID: 356549

CALCULATED PROPERTIES

• Acid pKa: 14.566373
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.97878087
• LogD (pH = 7.4): 0.9787808
• Log P: 0.97878087
• Molar Refractivity: 38.8138 cm^3
• Polarizability: 14.685368 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-115°C/27mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%