1,2,5-trifluoro-3-nitrobenzene

• ChemBase ID: 293963
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: O=[N+](c1c(F)c(F)cc(F)c1)[O-]
• Canonical SMILES: Fc1cc(F)c(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H2F3NO2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H
• InChIKey: MXOQPGDHOAMPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trifluoro-3-nitrobenzene
• IUPAC Traditional name: 1,2,5-trifluoro-3-nitrobenzene
• Synonyms: 1,2,5-Trifluoro-3-nitrobenzene

Database IDs

• CAS Number: 66684-57-9
• PubChem SID: 180679494
• PubChem CID: 3017703

CALCULATED PROPERTIES

• Acid pKa: 19.957644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3413358
• LogD (pH = 7.4): 2.3413358
• Log P: 2.3413358
• Molar Refractivity: 33.0277 cm^3
• Polarizability: 11.811871 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%