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193666

Sigma-Aldrich

Chloropentafluorobenzene

99%

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About This Item

Linear Formula:
ClC6F5
CAS Number:
344-07-0
Molecular Weight:
202.51
Beilstein:
1819389
EC Number:
206-450-6
MDL number:
MFCD00000534
UNSPSC Code:
12352100
PubChem Substance ID:
24851603
NACRES:
NA.22

Quality Level

100

Assay

99%

form

liquid

refractive index

n20/D 1.424 (lit.)

bp

122-123 °C/750 mmHg (lit.)

density

1.568 g/mL at 25 °C (lit.)

functional group

chloro
fluoro

SMILES string

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

InChI

1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9

InChI key

KGCDGLXSBHJAHZ-UHFFFAOYSA-N

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General description

Reaction between chloropentafluorobenzene and strong N-bases in polar aprotic solvents and in the presence of water has been investigated. Chloropentafluorobenzene on reaction with ammonia yields 4-chloro-2,3,5,6-tetrafluoroaniline and 2-chloro-3,4,5,6-tetrafluoroaniline.

Application

Chloropentafluorobenzene has been used in the preparation of:
  • 1,2-difluoro-1,2-bis-(pentafluorophenyl)dichlorane via fluorination with elemental fluorine at 128°C
  • 5-chloro-1-(difluorochloro)-2,3,4,5,6,6-hexafluoro-1,3-cyclohexadiene via reaction with chlorine trifluoride at −78°C

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H331

Hazard Classifications

Acute Tox. 3 Inhalation

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 2

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

193666-100G:
193666-VAR:
193666-BULK:
193666-25G:

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Certificates of Analysis (COA)

Lot/Batch Number
STBJ2173
STBG7567
STBG3066V
STBG1684V
STBF2847V

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Błazej Gierczyk et al.
The Journal of organic chemistry, 68(8), 3139-3144 (2003-04-12)
Products of reactions between chloropentafluorobenzene and strong N-bases (DBN, DBU, TBD, and MTBD) in polar aprotic solvents and in the presence of water were isolated and identified by analytical and spectroscopic methods. The products of these dehydrohalogenation reactions are apropriate
E R Kinkead et al.
Toxicology and industrial health, 7(4), 309-318 (1991-07-01)
Chloropentafluorobenzene (CPFB) has been identified as a candidate simulant for nonpersistent chemical warfare agents. Acute toxicity studies have shown that CPFB has limited adverse effects on laboratory animals. A 21-day inhalation study of rats and mice to 2.5, 0.8, and
5-Chloro-1-(difluorochloro)-2, 3, 4, 5, 6, 6-hexafluoro-1, 3-cyclohexadiene: Synthesis and characterization.
Obaleye JA and Sams LC.
Journal of Fluorine Chemistry, 23(5), 479-479 (1983)
W D Crank et al.
Toxicology and industrial health, 8(1-2), 21-35 (1992-01-01)
Chloropentafluorobenzene (CPFB) has been proposed as an innocuous simulant for the uptake of toxic gases. Exposure to CPFB in a training exercise could be inferred afterwards from a measurement of CPFB in expired breath. To understand the relationship between exposure
Synthesis of 1, 2 difluoro-1, 2-bis (pentafluorophenyl) dichlorane.
Obaleye JA and Sams LC.
Journal of Fluorine Chemistry, 24(4), 413-418 (1984)
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