1-nitro-2,4-bis(trifluoromethyl)benzene

• ChemBase ID: 66091
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: c1(c(cc(cc1)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-2-6(15(16)17)5(3-4)8(12,13)14/h1-3H
• InChIKey: MZGFDOWJWPJWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-nitro-2,4-bis(trifluoromethyl)benzene
• Synonyms: 1-Nitro-2,4-bis-(trifluoromethyl)benzene

Database IDs

• CAS Number: 224044-97-7
• MDL Number: MFCD13185347
• PubChem SID: 162031830
• PubChem CID: 10858180

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.668927
• Log P: 3.668927
• Molar Refractivity: 45.3301 cm^3
• Polarizability: 15.423792 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.668927

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%