Tetrachlorophthalonitrile

C8Cl4N2CAS 1953-99-7265.90 g/mol

Open in Covalent MOL file
NClClClClN
Aryl halideNitrile

Properties

Molecular formula
C8Cl4N2
Molar mass
265.90 g/mol
Exact mass
263.8816 Da
Melting point
243.5–244 °C
logP
4.04Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, P501

Identifiers

CAS number
1953-99-7
SMILES
N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N
InChIKey
OQHXZZGZASQSOB-UHFFFAOYSA-N
InChI
InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ .
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 141.1, 138.2, 118.7, 116.2.
[M + H]+
[M + H]+ Calcd for C8HCl4N2 264.8888
[M + Na]+
[M + Na]+ Calcd for C8Cl4N2Na 286.8708
Elemental analysis
Anal. Calcd for C8Cl4N2: C, 36.14; N, 10.54.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-
  • Phthalonitrile, tetrachloro-
  • 3,4,5,6-Tetrachloro-1,2-benzenedicarbonitrile
  • Tetrachlorophthalodinitrile
  • 3,4,5,6-Tetrachlorophthalonitrile
  • 3,4,5,6-Tetrachloro-1,2-dicyanobenzene
  • 3,4,5,6-Tetrachlorophthalodinitrile
  • 1,2-Dicyano-3,4,5,6-tetrachlorobenzene

Work with Tetrachlorophthalonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pentachlorobenzonitrile20925-85-388 % similar 5-Chloro-2,4,6-trifluoro-1,3-benzenedicarbonitrile1897-50-352 % similar 2,6-Dichlorobenzonitrile1194-65-643 % similar 2,3,4,5-Tetrachlorobenzonitrile36245-95-142 % similar Hexachlorobenzene118-74-140 % similar 4,6-Dichloropyrimidine-5-carbonitrile5305-45-340 % similar 2,4,6-Trichlorobenzonitrile6575-05-940 % similar 2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile91591-63-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Tetrachloroterephthalonitrile1897-41-2 Chlorothalonil1897-45-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook