1-[4-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole

• ChemBase ID: 43456
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)n1nccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)n1cccn1
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)8-6-7(16(17)18)2-3-9(8)15-5-1-4-14-15/h1-6H
• InChIKey: LKDUISACDFMPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazole
• Synonyms: 1-[4-Nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD12498690
• PubChem SID: 162048219
• PubChem CID: 45588245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8768406
• LogD (pH = 7.4): 2.8768964
• Log P: 2.876897
• Molar Refractivity: 57.7181 cm^3
• Polarizability: 20.567657 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%