2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-ol

• ChemBase ID: 29996
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: [N+](=O)(c1cc(C(C(F)(F)F)O)ccc1)[O-]
• Canonical SMILES: OC(C(F)(F)F)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H
• InChIKey: BCYCXBDVLORUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol
• Synonyms: 2,2,2-Trifluoro-1-(3-nitro-phenyl)-ethanol

Database IDs

• MDL Number: MFCD00615800
• PubChem SID: 160993303
• PubChem CID: 2844842

CALCULATED PROPERTIES

• Acid pKa: 10.512268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1607394
• LogD (pH = 7.4): 2.1604087
• Log P: 2.1607435
• Molar Refractivity: 45.3189 cm^3
• Polarizability: 16.15937 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false