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

• ChemBase ID: 8077
• Molecular Formular: C6HF4NO2
• Molecular Mass: 195.0712528
• Monoisotopic Mass: 194.99434116
• SMILES: O=[N+]([O-])c1c(F)c(F)c(c(c1)F)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1F)F)F
• InChI: InChI=1S/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
• InChIKey: MKMDVNZEIQDZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrafluoro-5-nitrobenzene
• IUPAC Traditional name: 1,2,3,4-tetrafluoro-5-nitrobenzene
• Synonyms: 2,3,4,5-Tetrafluoronitrobenzene 99%; 1,2,3,4-Tetrafluoro-5-nitrobenzene; 2,3,4,5-(Tetrafluoro)nitrobenzene; 2,3,4,5-Tetrafluoronitrobenzene; 2,3,4,5-Tetrafluoronitrobenzene; 2,3,4,5-Tetrafluoro-1-nitrobenzene; 1,2,3,4-Tetrafluoro-5-nitrobenzene; 5-Nitro-1,2,3,4-tetrafluorobenzene; NSC 96618; 2,3,4,5-四氟硝基苯

Database IDs

• CAS Number: 5580-79-0
• EC Number: 226-972-8
• MDL Number: MFCD00014686
• PubChem SID: 160971384; 24860052
• PubChem CID: 79691

CALCULATED PROPERTIES

• Acid pKa: 17.865198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4840376
• LogD (pH = 7.4): 2.4840376
• Log P: 2.4840376
• Molar Refractivity: 33.2441 cm^3
• Polarizability: 11.806529 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Pale Yellow Oil
• Boiling Point: 80 °C/24 mmHg(lit.); 80°C/24mm
• Flash Point: 177.8 °F; 81 °C; 81°C
• Density: 1.618; 1.618 g/mL at 25 °C(lit.)
• Refractive Index: 1.473; 1.4730; n20/D 1.473(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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%; 98%; 99%
• Linear Formula: HC6F4NO2

DETAILS

Sigma Aldrich - 332798

Packaging
5 g in glass bottle