1,1,1-trifluoro-3-nitropropan-2-ol

• ChemBase ID: 96490
• Molecular Formular: C3H4F3NO3
• Molecular Mass: 159.0639696
• Monoisotopic Mass: 159.01432765
• SMILES: [N+](=O)(CC(C(F)(F)F)O)[O-]
• Canonical SMILES: OC(C(F)(F)F)C[N+](=O)[O-]
• InChI: InChI=1S/C3H4F3NO3/c4-3(5,6)2(8)1-7(9)10/h2,8H,1H2
• InChIKey: OKGNJIYNSOKKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-nitropropan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-nitropropan-2-ol
• Synonyms: 2-Hydroxy-1-nitro-3,3,3-trifluoropropane; 3-Nitro-1,1,1-trifluoropropan-2-ol; 1,1,1-trifluoro-3-nitropropan-2-ol

Database IDs

• CAS Number: 453-35-0
• MDL Number: MFCD01328287
• PubChem SID: 162083139
• PubChem CID: 2781594

CALCULATED PROPERTIES

• Acid pKa: 0.5106748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.59193
• LogD (pH = 7.4): -2.5961878
• Log P: 0.34429595
• Molar Refractivity: 24.0002 cm^3
• Polarizability: 8.977416 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.054

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%