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About This Item
Empirical Formula (Hill Notation):
C5ClF4N
CAS Number:
Molecular Weight:
185.51
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
Recommended Products
Assay
98%
form
liquid
refractive index
n20/D 1.436 (lit.)
bp
118-121 °C (lit.)
density
1.609 g/mL at 25 °C (lit.)
SMILES string
Fc1nc(F)c(Cl)c(F)c1F
InChI
1S/C5ClF4N/c6-1-2(7)3(8)5(10)11-4(1)9
InChI key
UXUZMYHSICIOQT-UHFFFAOYSA-N
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General description
3-Chloro-2,4,5,6-tetrafluoropyridine (3-chlorotetrafluoropyridine) is a fluoropyridine derivative. Its quantum mechanical calculations of energies, geometries and vibrational wave numbers have been performed by DFT level of theory. The interpretation of its FT-IR and FT-Raman spectra have been reported. It forms corresponding organo-zinc compound by reacting with zinc. 3-Chlorotetrafluoropyridine reacts with tris(diethylamino)phosphine (P(NEt)3) in the presence of a proton donor to form product with fluorine replaced by hydrogen at position 4.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
235.4 °F - closed cup
Flash Point(C)
113 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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Heterocyclic polyfluoro-compounds. Part XII. Synthesis and some reactions of 2,3,5,6-tetrafluoro-4-iodopyridine.
Banks RE, et al.
J. Chem. Soc. Sect. C, 2091-2095 (1967)
Photochemical reaction of ethylene with 3-chlorotetrafluoropyridine: a novel insertion into a C-Cl bond.
Barlow MG, et al.
Journal of the Chemical Society. Chemical Communications, 14, 608-609 (1979)
3-Fluoropyridyl nickel complexes as useful tools for the selective synthesis of new 2,4,5,6-tetrafluoropyridines: a route complementing the established methods to access fluorinated pyridines.
Sladek MI, et al.
New. J. Chem., 27(2), 313-318 (2003)
Reactions of polyfluoroarenes with zinc: hydrogenolysis and synthesis of polyfluoroaromatic organozinc compounds.
Krasnov VI and Platonov VE.
Journal of Fluorine Chemistry, 58(2), 247-247 (1992)
C Selvarani et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 132, 110-120 (2014-05-27)
Quantum mechanical calculations of energies, geometries and vibrational wave numbers of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine have been performed by DFT level of theory using B3LYP/6-31+G(d) and B3LYP/6-311++G(d,p) as basis sets. The optimized geometrical parameters obtained by B3LYP method show good agreement
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