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Cas Database |
| Name |
Tetrachloroterephthalonitrile |
EINECS | 401-550-8 |
| CAS No. | 1897-41-2 | Density | 1.71 g/cm3 |
| PSA | 47.58000 | LogP | 4.04356 |
| Solubility | N/A | Melting Point |
308-312 °C(lit.) |
| Formula | C8Cl4N2 | Boiling Point | 370.1 °C at 760 mmHg |
| Molecular Weight | 265.913 | Flash Point | 166.8 °C |
| Transport Information | UN 3077 | Appearance | N/A |
| Safety | 24-37-61-60 | Risk Codes | 43-53-50/53 |
| Molecular Structure |
|
Hazard Symbols |
 Xi,  N
|
| Synonyms |
Terephthalonitrile,tetrachloro- (7CI,8CI);1,4-Dicyano-2,3,5,6-tetrachlorobenzene;2,3,5,6-Tetrachloro-1,4-benzenedicarbonitrile;2,3,5,6-Tetrachloro-1,4-dicyanobenzene;2,3,5,6-Tetrachloroterephthalonitrile;Tetrachloroterephthalodinitrile; |
Article Data | 7 |
Tetrachloroterephthalonitrile Synthetic route
| Conditions | Yield |
|---|---|
| With trichlorophosphate at 135℃; for 6h; | 89% |
- 20098-38-8
1,2,4,5-tetrachloro-3,6-dinitrobenzene
- 151-50-8
potassium cyanide
A
- 1897-41-2
2,3,5,6-tetrachloroterephthalonitrile
| Conditions | Yield |
|---|---|
| With cetyltrimethylammonim bromide In chloroform; water for 2h; Product distribution; Heating; various substituted nitrobenzenes; | A 79% B 4% |
| With cetyltrimethylammonim bromide In diethyl ether; chloroform for 2h; Heating; | A 79% B 4% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 91 percent / NH3 / diethyl ether / 8 h / 0 - 20 °C 2: 89 percent / POCl3 / 6 h / 135 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 65 percent / Fe; Cl2 / 24 h / 180 °C 2: 91 percent / NH3 / diethyl ether / 8 h / 0 - 20 °C 3: 89 percent / POCl3 / 6 h / 135 °C View Scheme |
- 20098-38-8
1,2,4,5-tetrachloro-3,6-dinitrobenzene
- 57-09-0
cetyltrimethylammonim bromide
- 1897-41-2
2,3,5,6-tetrachloroterephthalonitrile
| Conditions | Yield |
|---|---|
| In chloroform; water |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 24h; Inert atmosphere; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 48h; Inert atmosphere; | 35% |
| Conditions | Yield |
|---|---|
| With sulfuric acid | 97% |
| With sulfuric acid | 97% |
| With sulfuric acid; water; acetic acid at 190℃; for 72h; | 91.2% |
| With sulfuric acid In water at 75 - 163℃; for 8.5h; Temperature; Solvent; Flow reactor; | 1609 g |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 40℃; for 5h; Inert atmosphere; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: 2,3,5,6-tetrachloroterephthalonitrile With acetamide; acetic acid at 50℃; under 760.051 Torr; for 0.5h; Stage #2: With tetrakis(acetonitrile)palladium(II) tetrafluoroborate at 50℃; under 2 Torr; for 2h; | 96% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 45℃; for 6h; Inert atmosphere; | 94% |
Tetrachloroterephthalonitrile Chemical Properties
Molecule structure of p-Phthalodinitrile, tetrachloro- (CAS NO.1897-41-2):
IUPAC Name: 2,3,5,6-Tetrachlorobenzene-1,4-dicarbonitrile
Molecular Weight: 265.911 [g/mol]
Molecular Formula: C8Cl4N2
Density: 1.71 g/cm3
Melting Point: 308-312 °C(lit.)
Boiling Point: 370.1 °C at 760 mmHg
Flash Point: 166.8 °C
Index of Refraction: 1.632
Molar Refractivity: 55.19 cm3
Molar Volume: 154.6 cm3
Polarizability: 21.88×10-24 cm3
Surface Tension: 71.2 dyne/cm
Enthalpy of Vaporization: 61.7 kJ/mol
Vapour Pressure: 1.13E-05 mmHg at 25 °C
XLogP3: 2.9
H-Bond Acceptor: 2
Exact Mass: 265.878609
MonoIsotopic Mass: 263.881559
Topological Polar Surface Area: 47.6
Heavy Atom Count: 14
Complexity: 266
Canonical SMILES: C(#N)C1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI: InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
InChIKey: TXRVDQMSXQKAPG-UHFFFAOYSA-N
EINECS: 401-550-8
Product Categories: C8 to C9; Cyanides/Nitriles; Nitrogen Compounds
Tetrachloroterephthalonitrile Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1581mg/kg (1581mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: OTHER CHANGES | Industrial Health. Vol. 4, Pg. 11, 1966. |
| mouse | LD50 | oral | > 300mg/kg (300mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. |
Tetrachloroterephthalonitrile Safety Profile
Hazard Codes: 
Xi, 
N
Risk Statements: 43-53-50/53
R43:May cause sensitization by skin contact.
R53:May cause long-term adverse effects in the aquatic environment.
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 24-37-61-60
R24:Toxic in contact with skin.
R37:Irritating to respiratory system
R61:May cause harm to the unborn child.
R60:May impair fertility.
RIDADR: 3077
WGK Germany: 1
RTECS: TI8275000
Tetrachloroterephthalonitrile Specification
p-Phthalodinitrile, tetrachloro- (CAS NO.1897-41-2) is also named as 1,4-Benzenedicarbonitrile, 2,3,5,6-tetrachloro- ; BRN 2054560 ; Tetrachloroterephthalonitrile ; p-TCPN ; p-Tetrachlorophthalodinitrile .
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