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545325

Sigma-Aldrich

Tetrachloroterephthalonitrile

95%

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About This Item

Linear Formula:
Cl4C6(CN)2
CAS Number:
1897-41-2
Molecular Weight:
265.91
EC Number:
401-550-8
MDL number:
MFCD00059583
UNSPSC Code:
12352100
PubChem Substance ID:
24878820
NACRES:
NA.22

assay

95%

mp

308-312 °C (lit.)

SMILES string

Clc1c(Cl)c(C#N)c(Cl)c(Cl)c1C#N

InChI

1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11

InChI key

TXRVDQMSXQKAPG-UHFFFAOYSA-N

General description

Tetrachloroterephthalonitrile (TCTPN), a dinitrile derivative, is an isomer of chloranil. The halogen bond of TCTPN has been studied using 35Cl solid-state NMR.[1]

Application

Tetrachloroterephthalonitrile may be used to synthesize 2-aminotrifluoroterephthalonitriles.[2]

pictograms

Exclamation markEnvironment
GHS07,GHS09

signalword

Warning

hcodes

H317,H410

Hazard Classifications

Aquatic Acute 1 - Aquatic Chronic 1 - Skin Sens. 1

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCJ9580
MKBX0338V
MKBS4735V
MKBK7071V
MKBH3811V

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Synthesis and antiinflammatory evaluation of substituted isophthalonitriles and trimesonitriles, benzonitriles, and terephthalonitriles.
Heilman WP, et al.
Journal of Medicinal Chemistry, 21(9), 906-913 (1978)
35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles.
Szell PMJ and Bryce DL.
The Journal of Physical Chemistry C (2016)

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