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

• ChemBase ID: 53657
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: [N+](=O)(c1cc(C(F)(F)F)c(C(F)(F)F)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)5-2-1-4(15(16)17)3-6(5)8(12,13)14/h1-3H
• InChIKey: QGNGVSKFAUEJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1,2-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 4-nitro-1,2-bis(trifluoromethyl)benzene
• Synonyms: 4-Nitro-1,2-bis(trifluoromethyl)benzene; 1,2-Bis(trifluoromethyl)-4-nitrobenzene; alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-4-nitro-o-xylene; 3,4-Bis(trifluoromethyl)nitrobenzene

Database IDs

• CAS Number: 1978-20-7
• MDL Number: MFCD00728841
• PubChem SID: 162058420
• PubChem CID: 2736166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.668927
• LogD (pH = 7.4): 3.668927
• Log P: 3.668927
• Molar Refractivity: 45.3301 cm^3
• Polarizability: 15.422838 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25°C
• Boiling Point: 103-104°C/18mm; 78 °C @ 6 torr; 78°CC@6torr
• Refractive Index: 1.4385

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: >95%