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CAS No.: | 93683-65-9 |
---|---|
Name: | 6-CHLORO-2-CYANO-3-NITROPYRIDINE |
Article Data: | 27 |
Molecular Structure: | |
Formula: | C6H2ClN3O2 |
Molecular Weight: | 183.554 |
Synonyms: | 6-Chloro-3-nitro-2-pyridinecarbonitrile;6-chloro-3-nitropyridine-2-carbonitrile;6-Chloro-2-cyano-3-nitropyridine; |
EINECS: | -0 |
Density: | 1.578 g/cm3 |
Melting Point: | 118-120 °C |
Boiling Point: | 347.2 °C at 760 mmHg |
Flash Point: | 163.781 °C |
Appearance: | Light yellow Crystal |
Hazard Symbols: | T |
PSA: | 82.50000 |
LogP: | 2.03808 |
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The 2-Pyridinecarbonitrile,6-chloro-3-nitro-, with the CAS registry number 93683-65-9, has the systematic name and IUPAC name of 6-chloro-3-nitropyridine-2-carbonitrile. It is a kind of light yellow crystal, and belongs to the following product categories: Pyridine series; Halides; Pyridines; Pyridine. And the molecular formula of the chemical is C6H2ClN3O2.
The characteristics of 2-Pyridinecarbonitrile,6-chloro-3-nitro- are as followings: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 98; (8)ACD/KOC (pH 7.4): 98; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 82.5 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 39.979 cm3; (15)Molar Volume: 116.293 cm3; (16)Polarizability: 15.849×10-24cm3; (17)Surface Tension: 75.477 dyne/cm; (18)Density: 1.578 g/cm3; (19)Flash Point: 163.781 °C; (20)Enthalpy of Vaporization: 59.145 kJ/mol; (21)Boiling Point: 347.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(Cl)nc1C#N
(2)InChI: InChI=1/C6H2ClN3O2/c7-6-2-1-5(10(11)12)4(3-8)9-6/h1-2H
(3)InChIKey: XVIHGTRTKQZJAC-UHFFFAOYAX