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Merck
CN

326720

Hexafluorobenzene

≥99.5%, NMR grade

Synonym(s):

1,2,3,4,5,6-Hexafluorobenzene, Perfluorobenzene

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About This Item

Empirical Formula (Hill Notation):
C6F6
CAS Number:
392-56-3
Molecular Weight:
186.05
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24859616
EC Number:
206-876-2
Beilstein/REAXYS Number:
1683438
MDL number:
MFCD00000288
Assay:
≥99.5%
Form:
liquid

Key Documents

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InChI key

ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

InChI

1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9

SMILES string

Fc1c(F)c(F)c(F)c(F)c1F

assay

≥99.5%

form

liquid

technique(s)

NMR: suitable

Quality Level

200

bp

80-82 °C (lit.)

mp

3.7-4.1 °C (lit.)

density

1.612 g/mL at 25 °C (lit.)

functional group

fluoro

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General description

Hexafluorobenzene 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.

Application

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

pictograms

Flame
GHS02

signalword

Danger

hcodes

H225

Hazard Classifications

Flam. Liq. 2

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

50.0 °F - closed cup

flash_point_c

10 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
SDBB7544
SDBB2443
SDBB0651
STBL3914
STBL3622

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Absolute temperature dependence of chemical shifts of lock solvents. Tetramethylsilane, hexafluorobenzene, and 1, 4-dibromotetrafluorobenzene
Jameson AK and Jameson CJ
Journal of the American Chemical Society, 95(26), 8559-8561 (1973)
Reactivity of M (en) Cl 2 (M= Pd II/Pt II, en= 1, 2-diaminoethane) with N, N′-bis (salicylidene)-p-phenylenediamine: binding with hexafluorobenzene
Kumari N, et al.
Polyhedron, 27(1), 241-248 (2008)
Solvent shift induced by hexafluorobenzene in NMR spectra
Nikki K and Nakagawa N
Chemistry Letters (Jpn), 3(7), 699-700 (1974)
Benjamin W Gung et al.
The Journal of organic chemistry, 71(25), 9261-9270 (2006-12-02)
Parallel displaced and sandwich configurations of hexafluorobenzene-substituted benzene dimers are studied by ab initio molecular orbital methods up to the MP2(full)/aug-cc-pVDZ level of theory to reveal how substituents influence pi-pi interactions. Two minimum energy configurations are found, one with the
Lionel Mignion et al.
Magnetic resonance in medicine, 69(1), 248-254 (2012-03-24)
Hexafluorobenzene (HFB) and perfluoro-15-crown-5-ether (15C5) were compared as fluorine reporter probes of tissue oxygenation using (19)F MRI for dynamic assessment of muscle oxygenation, with special focus on muscle tissue toxicity of the probes, and consecutive alteration of animal behavior. The
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