3-nitro-4-(trifluoromethyl)phenol

• ChemBase ID: 68696
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1(cc(c(cc1)C(F)(F)F)[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-2-1-4(12)3-6(5)11(13)14/h1-3,12H
• InChIKey: NIIKTULPELJXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 3-nitro-4-(trifluoromethyl)phenol
• Synonyms: 3-Nitro-4-(trifluoromethyl)phenol; 3-Nitro-4-(trifluoromethyl)phenol 98%

Database IDs

• CAS Number: 25889-36-5
• MDL Number: MFCD07783660
• PubChem SID: 162034426
• PubChem CID: 18000967

CALCULATED PROPERTIES

• Acid pKa: 7.731505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4849918
• LogD (pH = 7.4): 2.3229032
• Log P: 2.487513
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 14.3801365 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%