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CAS No.: | 28442-78-6 |
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Name: | 2-Chloroisophthalonitrile |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H3ClN2 |
Molecular Weight: | 162.578 |
Synonyms: | Isophthalonitrile,2-chloro- (8CI);2-Chloroisophthalonitrile; |
Density: | 1.34 g/cm3 |
Melting Point: | 154-156 °C |
Boiling Point: | 294.4 °C at 760 mmHg |
Flash Point: | 135.63 °C |
PSA: | 47.58000 |
LogP: | 2.08336 |
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The 2-Chloro-1,3-dicyanobenzene with cas registry number of 28442-78-6, belongs to the following product categorie: Nitrile. It has the systematic name of 2-chlorobenzene-1,3-dicarbonitrile. And it IUPAC name is also 2-chlorobenzene-1,3-dicarbonitrile.
Physical properties about this chemical are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 47.58 Å2; (7)Index of Refraction: 1.586; (8)Molar Refractivity: 40.71 cm3; (9)Molar Volume: 121.2 cm3; (10)Polarizability: 16.14×10-24cm3; (11)Surface Tension: 60.1 dyne/cm; (12)Enthalpy of Vaporization: 53.4 kJ/mol; (13)Vapour Pressure: 0.00163 mmHg at 25°C.
Preparation: this chemical can be prepared by Benzene-1-nitro-2,6-dicyano. This reaction will need reagent LiCl and solvent dimethylsulfoxide. The reaction time is 2.5 hour(s) with reaction temperature of 110 ℃. The yield is about 60%.
Uses of p-Chloropropiophenone: it can be used to 2-chloro-isophthalic acid. This reaction will need reagent H2SO4, AcOH. The reaction time is 5 hour(s). The yield is about 45%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc(C#N)c1Cl;
(2)InChI: InChI=1/C8H3ClN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H;
(3)InChIKey: KELQMIQLTBTJNV-UHFFFAOYAX;
(4)Std. InChI: InChI=1S/C8H3ClN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H;
(5)Std. InChIKey: KELQMIQLTBTJNV-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 300mg/kg (300mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. |