1,2,3,5-tetrafluoro-4-nitrobenzene

• ChemBase ID: 12134
• Molecular Formular: C6HF4NO2
• Molecular Mass: 195.0712528
• Monoisotopic Mass: 194.99434116
• SMILES: c1(cc(c(c(c1[N+](=O)[O-])F)F)F)F
• Canonical SMILES: Fc1c(F)cc(c(c1F)[N+](=O)[O-])F
• InChI: InChI=1S/C6HF4NO2/c7-2-1-3(8)6(11(12)13)5(10)4(2)9/h1H
• InChIKey: FDLCUAUNAWWSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,5-tetrafluoro-4-nitrobenzene
• IUPAC Traditional name: 1,2,3,5-tetrafluoro-4-nitrobenzene
• Synonyms: 2,3,4,6-Tetrafluoronitrobenzene; 2,3,4,6-Tetrafluoronitrobenzene 98%; 2,3,4,6-Tetrafluoronitrobenzene; 2,3,4,6-四氟硝基苯

Database IDs

• CAS Number: 314-41-0
• EC Number: 206-246-7
• MDL Number: MFCD00011687
• PubChem SID: 24851793; 160975441
• PubChem CID: 67566

CALCULATED PROPERTIES

• Acid pKa: 19.647478
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4840376
• LogD (pH = 7.4): 2.4840376
• Log P: 2.4840376
• Molar Refractivity: 34.2483 cm^3
• Polarizability: 11.808909 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -5°C
• Boiling Point: 78-79°C/20mm
• Flash Point: 159.8 °F; 71 °C
• Density: 1.511; 1.511 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; 1.4650; n20/D 1.464(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
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: ≥97%; 99%
• Linear Formula: HC6F4NO2

DETAILS

Sigma Aldrich - 196770

Packaging
5 g in glass bottle