1-bromo-1,1-difluoro-3-nitropropan-2-ol

• ChemBase ID: 286071
• Molecular Formular: C3H4BrF2NO3
• Molecular Mass: 219.9695664
• Monoisotopic Mass: 218.93426143
• SMILES: [N+](=O)(CC(C(F)(F)Br)O)[O-]
• Canonical SMILES: OC(C(Br)(F)F)C[N+](=O)[O-]
• InChI: InChI=1S/C3H4BrF2NO3/c4-3(5,6)2(8)1-7(9)10/h2,8H,1H2
• InChIKey: QMVUHUXNLXMJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1-difluoro-3-nitropropan-2-ol
• IUPAC Traditional name: 1-bromo-1,1-difluoro-3-nitropropan-2-ol
• Synonyms: 1-bromo-1,1-difluoro-3-nitropropan-2-ol

Database IDs

• MDL Number: MFCD22056475
• PubChem SID: 180671602
• PubChem CID: 73994800

CALCULATED PROPERTIES

• Acid pKa: 1.8762589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1570563
• LogD (pH = 7.4): -2.2377865
• Log P: 0.70135534
• Molar Refractivity: 31.6435 cm^3
• Polarizability: 12.156689 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%