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About This Item
Linear Formula:
HC6F4COCl
CAS Number:
Molecular Weight:
212.53
Beilstein/REAXYS Number:
5266860
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
assay
98%
form
liquid
refractive index
n20/D 1.4787 (lit.)
density
1.58 g/mL at 25 °C (lit.)
functional group
acyl chloride
fluoro
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.
signalword
Danger
hcodes
Hazard Classifications
Eye Dam. 1 - Skin Corr. 1B
Storage Class
8A - Combustible corrosive hazardous materials
wgk_germany
WGK 3
flash_point_f
192.2 °F - closed cup
flash_point_c
89 °C - closed cup
ppe
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
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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
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)°
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