2-nitro-4,6-bis(trifluoromethyl)phenol

• ChemBase ID: 94742
• Molecular Formular: C8H3F6NO3
• Molecular Mass: 275.1047392
• Monoisotopic Mass: 275.00171228
• SMILES: [N+](=O)(c1cc(cc(c1O)C(F)(F)F)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO3/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(2-3)15(17)18/h1-2,16H
• InChIKey: VRQKCPBODHTCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4,6-bis(trifluoromethyl)phenol
• IUPAC Traditional name: 2-nitro-4,6-bis(trifluoromethyl)phenol
• Synonyms: 3,5-Bis(trifluoromethyl)-2-hydroxynitrobenzene 98%

Database IDs

• CAS Number: 50563-73-0
• MDL Number: MFCD04972682
• PubChem SID: 162081396
• PubChem CID: 21327835

CALCULATED PROPERTIES

• Acid pKa: 5.186484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.889904
• LogD (pH = 7.4): 1.6048636
• Log P: 3.3653617
• Molar Refractivity: 47.311 cm^3
• Polarizability: 16.18628 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant