2-nitro-6-(trifluoromethyl)phenol

• ChemBase ID: 98289
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: FC(c1c(c(ccc1)[N+](=O)[O-])O)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-2-1-3-5(6(4)12)11(13)14/h1-3,12H
• InChIKey: FMPKXGYPBUWNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-6-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-nitro-6-(trifluoromethyl)phenol
• Synonyms: 2-Hydroxy-3-(trifluoromethyl)nitrobenzene; 2-Nitro-6-(trifluoromethyl)phenol; 2-Hydroxy-3-nitrobenzotrifluoride 99%

Database IDs

• CAS Number: 1548-62-5
• MDL Number: MFCD05155649
• PubChem SID: 162084735
• PubChem CID: 901834

CALCULATED PROPERTIES

• Acid pKa: 5.3478265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1105292
• LogD (pH = 7.4): 0.7830715
• Log P: 2.487513
• Molar Refractivity: 41.3373 cm^3
• Polarizability: 14.382114 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Toxic/Keep Cold