1-nitro-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9543
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
• InChIKey: GMUWJDVVXLBMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-nitro-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)nitrobenzene; 1,3-Bis(trifluoromethyl)-5-nitrobenzene; 3,5-Bis(trifluoromethyl)nitrobenzene 98%; 3,5-Bis(Trifluoromethyl) Nitrobenzene; 3,5-Bis(trifluoromethyl)nitrobenzene; 1-Nitro-3,5-bis(trifluoromethyl)benzene; 1-Nitro-3,5-bis(trifluoromethyl)benzene; 3,5-Bis(trifluoromethyl)nitrobenzene; 3,5-双(三氟甲基)硝基苯

Database IDs

• CAS Number: 328-75-6
• EC Number: 206-336-6
• MDL Number: MFCD00000384
• Beilstein Number: 1998251
• PubChem SID: 24851815; 160972850
• PubChem CID: 67603

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: 15.422949 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72 °C(lit.); 72°C/760mm; 72°C/7mm; 75-76°C/11mm
• Flash Point: 172.4 °F; 77°C; 77°C(170°F); 78 °C
• Density: 1.535; 1.535 g/mL at 25 °C(lit.)
• Refractive Index: 1.427; 1.4270; n20/D 1.427(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; 97+%; 98%
• Linear Formula: (CF3)2C6H3NO2