2,2-dibromo-2-nitroethan-1-ol

• ChemBase ID: 286262
• Molecular Formular: C2H3Br2NO3
• Molecular Mass: 248.85812
• Monoisotopic Mass: 246.84796696
• SMILES: C([N+](=O)[O-])(Br)(Br)CO
• Canonical SMILES: OCC([N+](=O)[O-])(Br)Br
• InChI: InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2
• InChIKey: FMNZAHDAULEOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-2-nitroethan-1-ol
• IUPAC Traditional name: ethanol, 2,2-dibromo-2-nitro-
• Synonyms: 2,2-dibromo-2-nitroethan-1-ol

Database IDs

• MDL Number: MFCD01752886
• PubChem SID: 180671793
• PubChem CID: 93395

CALCULATED PROPERTIES

• Acid pKa: 12.700203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89169014
• LogD (pH = 7.4): 0.891688
• Log P: 0.8916902
• Molar Refractivity: 34.7316 cm^3
• Polarizability: 13.554646 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%