2-chloro-2-fluoroacetamide

• ChemBase ID: 11874
• Molecular Formular: C2H3ClFNO
• Molecular Mass: 111.5027232
• Monoisotopic Mass: 110.98871962
• SMILES: C(=O)(C(F)Cl)N
• Canonical SMILES: NC(=O)C(Cl)F
• InChI: InChI=1S/C2H3ClFNO/c3-1(4)2(5)6/h1H,(H2,5,6)
• InChIKey: BUIKMFCMUJNGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-fluoroacetamide
• IUPAC Traditional name: 2-chloro-2-fluoroacetamide
• Synonyms: Chlorofluoroacetamide; Chlorofluoroacetamide 98%

Database IDs

• CAS Number: 431-09-4
• MDL Number: MFCD04038302
• PubChem SID: 160975181
• PubChem CID: 261957

CALCULATED PROPERTIES

• Acid pKa: 9.701878
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18216284
• LogD (pH = 7.4): -0.18026662
• Log P: -0.18218718
• Molar Refractivity: 19.5232 cm^3
• Polarizability: 7.557814 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/1mm
• Density: 1.51; 1.510
• Refractive Index: 1.1535; 1.4555

Safety Information

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

Product Information

• Purity: 98%