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CAS No.: | 1897-41-2 |
---|---|
Name: | Tetrachloroterephthalonitrile |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8Cl4N2 |
Molecular Weight: | 265.913 |
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; |
EINECS: | 401-550-8 |
Density: | 1.71 g/cm3 |
Melting Point: | 308-312 °C(lit.) |
Boiling Point: | 370.1 °C at 760 mmHg |
Flash Point: | 166.8 °C |
Hazard Symbols: | Xi, N |
Risk Codes: | 43-53-50/53 |
Safety: | 24-37-61-60 |
Transport Information: | UN 3077 |
PSA: | 47.58000 |
LogP: | 4.04356 |
Conditions | Yield |
---|---|
With trichlorophosphate at 135℃; for 6h; | 89% |
1,2,4,5-tetrachloro-3,6-dinitrobenzene
potassium cyanide
A
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 |
1,2,4,5-tetrachloro-3,6-dinitrobenzene
cetyltrimethylammonim bromide
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% |
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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
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. |
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
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 .