Hexafluorobenzene

HCID 9805CAS 392-56-3

Basic information

Standard SMILES
Fc1c(F)c(F)c(F)c(F)c1F
InChIKey
ZQBFAOFFOQMSGJ-UHFFFAOYSA-N
Molecular formula
C6.F6
Average molar mass
186.05 g/mol
Monoisotopic mass
185.99041932

Overview

Hexafluorobenzene is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It has a role as a NMR solvent. It is a member of fluorobenzenes and a fluorocarbon.

Names & identifiers

Preferred name
Hexafluorobenzene
IUPAC
1,2,3,4,5,6-hexafluorobenzene
English name
hexafluorobenzene
Molecular formula
C6F6
Molecular weight
186.05

Names & synonyms

HEXAFLUOROBENZENE392-56-3Perfluorobenzene1,2,3,4,5,6-HexafluorobenzeneCP 28CMC18T611KNSC-21628DTXSID5043924CHEBI:38589RefChem:786088DTXCID3023924206-876-2
Show more names
CP281,2,3,4,5,6-hexafluoro-benzenehexafluoro-benzenHexaflurorobenzenebenzene,hexafluoro-Perfluorobenzene 99%
Benzene, hexafluoro-C6F6Hexafluorbenzolhexafluoro benzeneMFCD00000288NSC 21628HEXAFLUOROBENZENE [MI]AKOS000120141

Database identifiers

CAS
392-56-3
PubChem CID
9805
DTXSID
DTXSID5043924
ChEBI
CHEBI:38589
UNII
CMC18T611K
EC Number
206-876-2
Nikkaji
J37.679E

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
0
Heavy atoms
12

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.22
Density1.61 @ 20°C
Vapor Pressure84.5 [mmHg]
Physical DescriptionLiquid; [Hawley] Colorless clear liquid; Melting point = 3.7-41 deg C; [MSDSonline]

Physicochemical properties

Melting point
3.7 · 3.7-4.1 °C (lit.)
Boiling point
80 · 80-82 °C (lit.)
Density
1.612 g/mL · 1.612 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.377(lit.)
Flash point
50 °F · 50 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzene, hexafluoro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline] See Hexachlorobenzene.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

50 [mg/m3]

550 [mg/m3]

3300 [mg/m3]

Toxicology

Toxicity DataLC50 (mice) = 95,000 mg/m3/2h

Safety data

F
10
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
DA3050000
ridadr
UN 1993 3/PG 2

Chemistry & industry

Uses & manufacturing

UsesUsed as solvent and for chemical synthesis; [Merck Index] Used as solvent in NMR spectroscopy; [Hawley]
General Manufacturing InformationBenzene, 1,2,3,4,5,6-hexafluoro-: ACTIVE
Applications · 4 items

DescriptionHexafluorobenzene, HFB, C6F6, or perfluorobenzene is an organic, aromatic compound. In this derivative of benzene all hydrogen atoms have been replaced by fluorine atoms. The technical uses of the compound are limited, although it is recommended as a solvent in a number of photochemical reactions. In the laboratory hexafluorobenzene is used as standard in fluorine-19 NMR spectroscopy, solvent and standard in carbon-13 NMR, solvent in proton NMR, solvent when studying some parts in the infrared and solvent in ultraviolet–visible spectroscopy, as hexafluorobenzene itself hardly shows any absorbance in the UV region.

UsesHexafluorobenzene is used as a solvent in photochemical reactions. It is also used as a reference compound in fluorine-19 NMR, carbon-13 NMR. It is used as a solvent in proton NMR, IR spectrum and UV-spectra. It is used as anticorrosive, antifriction and anti-tumor agents. Further, it is used as a reference molecule to investigate tissue oxygenation in vivo studies. It forms series of 1:1 complexes with naphthalene, anthracene, phenanthrene, pyrene and triphenylene.

UsesHexafluorobenzene can be used as a standard in 19Fluorine NMR (nuclear magnetic resonance) spectroscopy and also as a solvent in 13Carbon and 1H NMR spectroscopy.

General DescriptionHexafluorobenzene was repoted to be a sensitive 19F NMR indicator of tumor oxygenation. Rotational Raman spectra of hexafluorobenzenehas been studied under high resolution using a single mode argon laser as the exciting source. Hexafluorobenzene in the gas phase reacts spontaneously with lithium amalgam, to give a solid and intimate mixture of lithium fluoride and elemental polymeric carbon with a small amount of superstoichiometric lithium. Hexafluorobenzene forms series of 1:1 complexes with naphthalene, anthracene,phenanthrene, pyrene and triphenylene.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海淖沁生物科技有限公司400-1125320 13774248860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine.

Related reactions

25 records

Linked notes

Loading…