2-bromo-2-fluoroacetamide

• ChemBase ID: 11845
• Molecular Formular: C2H3BrFNO
• Molecular Mass: 155.9537232
• Monoisotopic Mass: 154.93820394
• SMILES: C(=O)(C(F)Br)N
• Canonical SMILES: NC(=O)C(Br)F
• InChI: InChI=1S/C2H3BrFNO/c3-1(4)2(5)6/h1H,(H2,5,6)
• InChIKey: VJXYSIXJDWGJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-fluoroacetamide
• IUPAC Traditional name: 2-bromo-2-fluoroacetamide
• Synonyms: Bromofluoroacetamide; Bromofluoroacetamide 98%

Database IDs

• CAS Number: 430-91-1
• MDL Number: MFCD04038267
• PubChem SID: 160975152
• PubChem CID: 2782252

CALCULATED PROPERTIES

• Acid pKa: 9.911104
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.39965013
• LogD (pH = 7.4): -0.40050635
• Log P: -0.3996392
• Molar Refractivity: 22.3398 cm^3
• Polarizability: 8.77317 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44°C

Safety Information

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

Product Information

• Purity: 98%