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

• ChemBase ID: 9509
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])C(F)(F)F)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-2-5(8(12,13)14)6(3-4)15(16)17/h1-3H
• InChIKey: BZKVUOHHNCMTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-nitro-1,4-bis(trifluoromethyl)benzene
• Synonyms: 1,4-Bis(trifluoromethyl)-2-nitrobenzene; 2,5-Bis(trifluoromethyl)nitrobenzene 97%; 2,5-Bis(trifluoromethyl)nitrobenzene; 2-Nitro-1,4-bis(trifluoromethyl)benzene

Database IDs

• CAS Number: 320-88-7
• MDL Number: MFCD00236674
• PubChem SID: 160972816
• PubChem CID: 2734048

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: 44.3259 cm^3
• Polarizability: 15.423918 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-75°C/15mm
• Flash Point: 76°C
• Density: 1.57

Safety Information

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

Product Information

• Purity: 97%