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339563

Sigma-Aldrich

2,3,4,5-Tetrafluorobenzoyl chloride

98%

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About This Item

Linear Formula:
HC6F4COCl
CAS Number:
94695-48-4
Molecular Weight:
212.53
Beilstein:
5266860
MDL number:
MFCD00075164
UNSPSC Code:
12352100
PubChem Substance ID:
24860650
NACRES:
NA.22

Assay

98%

form

liquid

refractive index

n20/D 1.4787 (lit.)

density

1.58 g/mL at 25 °C (lit.)

functional group

acyl chloride

SMILES string

Fc1cc(C(Cl)=O)c(F)c(F)c1F

InChI

1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H

InChI key

XWCKIXLTBNGIHV-UHFFFAOYSA-N

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Application

2,3,4,5-Tetrafluorobenzoyl chloride was used in the preparation of 4-hydroxy-1-(3-pyridyl)-1-butanone-tetrafluorobenzoate. It was also used in the synthesis of N-[(4-carbamoylphenyl)carbamothioyl]-2,3,4,5-tetrafluorobenzamide.

Pictograms

Corrosion
GHS05

Signal Word

Danger

Hazard Statements

H314

Hazard Classifications

Eye Dam. 1 - Skin Corr. 1B

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Flash Point(F)

192.2 °F - closed cup

Flash Point(C)

89 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Li-Dan Zhang et al.
Acta crystallographica. Section E, Structure reports online, 67(Pt 3), o688-o688 (2011-04-28)
In the title compound, C(15)H(9)F(4)N(3)O(2)S, the N,N'-disubstituted thio-urea fragment adopts a cis,trans geometry, stabilized by an intra-molecular N-H⋯O hydrogen bond to the carbonyl O atom of the tetra-fluoro-benzoyl group. The central thio-urea group makes dihedral angles of 47.79 (7) and 35.54 (8)°
S G Carmella et al.
Cancer research, 50(17), 5438-5445 (1990-09-01)
Hemoglobin adducts of the carcinogenic tobacco-specific nitrosamines 4-(methylnitrosamino)-1(3-pyridyl)-1-butanone and N'-nitrosonornicotine were quantified in blood samples collected from snuff dippers, smokers, and nonsmokers. Mild base treatment of hemoglobin adducted by 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone or N'-nitrosonornicotine releases 4-hydroxy-1-(3-pyridyl)-1-butanone (HPB). HPB was enriched by solvent

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