2-bromo-2,2-difluoroacetamide

• ChemBase ID: 11839
• Molecular Formular: C2H2BrF2NO
• Molecular Mass: 173.9441864
• Monoisotopic Mass: 172.92878213
• SMILES: C(=O)(C(F)(F)Br)N
• Canonical SMILES: NC(=O)C(Br)(F)F
• InChI: InChI=1S/C2H2BrF2NO/c3-2(4,5)1(6)7/h(H2,6,7)
• InChIKey: BIWAMAZWCUQBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoroacetamide
• IUPAC Traditional name: 2-bromo-2,2-difluoroacetamide
• Synonyms: Bromodifluoroacetamide

Database IDs

• CAS Number: 2169-67-7
• MDL Number: MFCD00193065
• PubChem SID: 160975146
• PubChem CID: 2782236

CALCULATED PROPERTIES

• Acid pKa: 6.798267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4772851
• LogD (pH = 7.4): 0.69310063
• Log P: 0.45909974
• Molar Refractivity: 23.1194 cm^3
• Polarizability: 8.876413 Å^3
• Polar Surface Area: 43.09 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%