2,6-dinitro-4-(trifluoromethyl)phenol

• ChemBase ID: 95316
• Molecular Formular: C7H3F3N2O5
• Molecular Mass: 252.1043296
• Monoisotopic Mass: 251.99940587
• SMILES: [N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
• InChIKey: FXZGYEWQIGIFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2,6-dinitro-4-(trifluoromethyl)phenol
• Synonyms: 2,6-dinitro-4-(trifluoromethyl)phenol

Database IDs

• CAS Number: 393-77-1
• MDL Number: MFCD00194260
• PubChem SID: 162081966
• PubChem CID: 164591

CALCULATED PROPERTIES

• Acid pKa: 3.465085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8009337
• LogD (pH = 7.4): 0.5958027
• Log P: 2.4274974
• Molar Refractivity: 48.662 cm^3
• Polarizability: 16.589388 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C

Safety Information

• Storage Warning: Irritant