hexafluorobenzene

• ChemBase ID: 97482
• Molecular Formular: C6F6
• Molecular Mass: 186.0546192
• Monoisotopic Mass: 185.99041932
• SMILES: Fc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluorobenzene
• IUPAC Traditional name: hexafluorobenzene
• Synonyms: Hexafluorobenzene; HEXAFLUOROBENZENE; Hexafluorobenzene; Perfluorobenzene 99%; Perfluorobenzene; 六氟苯

Database IDs

• CAS Number: 392-56-3
• EC Number: 206-876-2
• MDL Number: MFCD00000288
• Beilstein Number: 1683438
• Merck Index: 144686
• PubChem SID: 162084089; 24895528; 24859616
• PubChem CID: 9805
• CHEBI ID: 38589
• Chemspider ID: 13836549
• Wikipedia Title: Hexafluorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8294575
• LogD (pH = 7.4): 2.8294575
• Log P: 2.8294575
• Molar Refractivity: 27.3564 cm^3
• Polarizability: 9.656512 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: 3.7-4.1 °C(lit.); 4-5°C; 4-6°C; 5.2°C
• Boiling Point: 80.1°C; 80-81°C; 80-82 °C(lit.); 80-82°C
• Flash Point: 10 °C; 10°C; 10°C(50°F); 50 °F
• Density: 1.612; 1.612 g/mL at 25 °C(lit.); 1.6120 g/cm^3; 1.616
• Refractive Index: 1.377; 1.378; 1.3780; n20/D 1.377; n20/D 1.377(lit.); n20/D 1.378
• Dipole Moment: 0.00 D (gas)
• Viscosity: cP (1.200 mPa?s) (20 °C)

Safety Information

• Storage Warning: Highly Flammable/Irritant
• RTECS: DA3050000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36; R11
• Safety Statements: 16-26-33; 7/9-16-33; S33 S29 S9 S16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H319
• GHS Precautionary statements: P210; P210-P243-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 99%; 99.9%
• Grade: for NMR spectroscopy; NMR grade; puriss.
• Mol. Weight: mol wt 186.05
• Empirical Formula (Hill Notation): C6F6

DETAILS

MP Biomedicals - 05201590

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4630

For reactions eg. Grignards: J.Organomet.Chem., 19,191 (1969); Org.Synth.Coll., 6, 873 (1998)

Sigma Aldrich - H8706

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 326720

Packaging
5, 25 g in glass bottle

REFERENCES

• Exchanges with Grignard reagents, under catalysis by CoCl₂, to give the pentafluorophenyl Grignard reagent: J. Organomet. Chem., 19, 191 (1969).
• Reacts with ethyl cyanoacetate, in the presence of K₂CO₃ in DMF, to displace one F atom, as the first step of a synthesis of pentafluorophenylacetonitrile: Org. Synth. Coll., 6, 873 (1988).