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Merck

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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Product Name

Hexafluorobenzene, ≥99.5%, NMR grade

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

refractive index

n20/D 1.377 (lit.)

bp

80-82 °C (lit.)

mp

3.7-4.1 °C (lit.)

density

1.612 g/mL at 25 °C (lit.)

functional group

fluoro

Quality Level

200

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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.

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.

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

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB2443
SDBB0651
STBL3914
STBL3622
STBL2172

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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)
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)
Solvent shift induced by hexafluorobenzene in NMR spectra
Nikki K and Nakagawa N
Chemistry Letters (Jpn), 3(7), 699-700 (1974)
Arene-perfluoroarene interactions in crystal engineering 8: structures of 1: 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons.
Collings JC, et al.
New. J. Chem., 26(12), 1740-1746 (2002)
M Albertí et al.
The journal of physical chemistry. A, 115(40), 10871-10879 (2011-09-03)
The effect of some leading intermolecular interaction components on specific features of weakly bound clusters involving an aromatic molecule, a closed shell ion, and Ar atoms is analyzed by performing molecular dynamics simulations on potential energy surfaces properly formulated in
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