1-fluoro-2-nitro-4-(trifluoromethoxy)benzene

• ChemBase ID: 97644
• Molecular Formular: C7H3F4NO3
• Molecular Mass: 225.0972328
• Monoisotopic Mass: 225.00490584
• SMILES: Fc1c(cc(cc1)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)OC(F)(F)F
• InChI: InChI=1S/C7H3F4NO3/c8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h1-3H
• InChIKey: XWFNBCCMBGKMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene
• Synonyms: 1-Fluoro-2-nitro-4-(trifluoromethoxy)benzene; 3-Nitro-alpha,alpha,alpha,4-tetrafluoroanisole; 2-Fluoro-5-(trifluoromethoxy)nitrobenzene

Database IDs

• CAS Number: 124170-06-5
• MDL Number: MFCD00042300
• PubChem SID: 162084234
• PubChem CID: 14439306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4870436
• LogD (pH = 7.4): 3.4870436
• Log P: 3.4870436
• Molar Refractivity: 36.6694 cm^3
• Polarizability: 14.4325285 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant