1,1-difluoro-3-nitrobutan-2-ol

• ChemBase ID: 268196
• Molecular Formular: C4H7F2NO3
• Molecular Mass: 155.1000864
• Monoisotopic Mass: 155.03939953
• SMILES: [N+](=O)(C(C(C(F)F)O)C)[O-]
• Canonical SMILES: FC(C(C([N+](=O)[O-])C)O)F
• InChI: InChI=1S/C4H7F2NO3/c1-2(7(9)10)3(8)4(5)6/h2-4,8H,1H3
• InChIKey: BJDXAXMDSACXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547739
• PubChem SID: 164324106
• PubChem CID: 15648583

CALCULATED PROPERTIES

• Acid pKa: 3.11729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0618725
• LogD (pH = 7.4): -2.9772453
• Log P: 0.27211046
• Molar Refractivity: 27.5293 cm^3
• Polarizability: 10.630182 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.35

Product Information

• Purity: 95%