2-chloro-2-fluoro-N-methylacetamide

• ChemBase ID: 12010
• Molecular Formular: C3H5ClFNO
• Molecular Mass: 125.5293032
• Monoisotopic Mass: 125.00436969
• SMILES: C(=O)(C(F)Cl)NC
• Canonical SMILES: CNC(=O)C(Cl)F
• InChI: InChI=1S/C3H5ClFNO/c1-6-3(7)2(4)5/h2H,1H3,(H,6,7)
• InChIKey: MGPTVVOTWUGZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-fluoro-N-methylacetamide
• IUPAC Traditional name: 2-chloro-2-fluoro-N-methylacetamide
• Synonyms: N-Methyl chlorofluoroacetamide; N-Methyl chlorofluoroacetamide 98%

Database IDs

• CAS Number: 53441-15-9
• MDL Number: MFCD04038320
• PubChem SID: 160975317
• PubChem CID: 2782386

CALCULATED PROPERTIES

• Acid pKa: 9.657493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.041462112
• LogD (pH = 7.4): 0.039368704
• Log P: 0.041488882
• Molar Refractivity: 24.4199 cm^3
• Polarizability: 9.31527 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%