4-nitro-2-(trifluoromethyl)phenol

• ChemBase ID: 45078
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1(C(F)(F)F)cc([N+](=O)[O-])ccc1O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(11(13)14)1-2-6(5)12/h1-3,12H
• InChIKey: GWGZFNRFNIXCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-nitro-2-(trifluoromethyl)phenol
• Synonyms: 4-Nitro-2-(trifluoromethyl)phenol; 4-nitro-2-(trifluoromethyl)benzenol

Database IDs

• CAS Number: 1548-61-4; 402-54-0
• MDL Number: MFCD11100972
• PubChem SID: 162049841
• PubChem CID: 3014014

CALCULATED PROPERTIES

• Acid pKa: 5.9396877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.35429
• LogD (pH = 7.4): 1.1103364
• Log P: 2.487513
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 14.379201 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C; 62 - 64°C
• Hydrophobicity(logP): 2.839

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%