1-bromo-N-hydroxymethanecarbonimidoyl bromide

• ChemBase ID: 64133
• Molecular Formular: CHBr2NO
• Molecular Mass: 202.83274
• Monoisotopic Mass: 200.84248766
• SMILES: C(=NO)(Br)Br
• Canonical SMILES: ON=C(Br)Br
• InChI: InChI=1S/CHBr2NO/c2-1(3)4-5/h5H
• InChIKey: AWBKQZSYNWLCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-N-hydroxymethanecarbonimidoyl bromide
• IUPAC Traditional name: 1-bromo-N-hydroxymethanecarbonimidoyl bromide
• Synonyms: Dibromoformaldoxime; 1,1-Dibromoformaldoxime

Database IDs

• CAS Number: 74213-24-4
• MDL Number: MFCD06796211
• PubChem SID: 162029872
• PubChem CID: 2763219

CALCULATED PROPERTIES

• Acid pKa: 6.459888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5812999
• LogD (pH = 7.4): 0.6546118
• Log P: 1.626296
• Molar Refractivity: 26.2347 cm^3
• Polarizability: 10.434619 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%