2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene

• ChemBase ID: 9561
• Molecular Formular: C7H2F4N2O4
• Molecular Mass: 254.0953928
• Monoisotopic Mass: 253.99506943
• SMILES: c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1F)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H2F4N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
• InChIKey: NVHWZCIXUHFQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Dinitro-4-fluorobenzotrifluoride; 3,5-Dinitro-4-fluorobenzotrifluoride 98%

Database IDs

• CAS Number: 393-76-0
• MDL Number: MFCD00153131
• PubChem SID: 160972868
• PubChem CID: 2737127

CALCULATED PROPERTIES

• Acid pKa: 18.92864
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8737645
• LogD (pH = 7.4): 2.8737645
• Log P: 2.8737645
• Molar Refractivity: 46.8975 cm^3
• Polarizability: 15.832531 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%