2-nitro-4-(trifluoromethoxy)phenol

• ChemBase ID: 95022
• Molecular Formular: C7H4F3NO4
• Molecular Mass: 223.1061696
• Monoisotopic Mass: 223.00924227
• SMILES: Oc1c(cc(cc1)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)OC(F)(F)F
• InChI: InChI=1S/C7H4F3NO4/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
• InChIKey: FNQAEUBXLFDRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2-nitro-4-(trifluoromethoxy)phenol
• Synonyms: 2-Nitro-4-(trifluoromethoxy)phenol

Database IDs

• MDL Number: MFCD03094188
• PubChem SID: 162081673
• PubChem CID: 2775775

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.5202937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.001569
• LogD (pH = 7.4): 2.1363897
• Log P: 3.0407763
• Molar Refractivity: 38.4339 cm^3
• Polarizability: 15.197722 Å^3
• Polar Surface Area: 75.28 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant