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| CAS No.: | 51269-82-0 |
|---|---|
| Name: | 5-CHLORO-3-CYANOPYRIDINE |
| Molecular Structure: | |
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| Formula: | C6H3ClN2 |
| Molecular Weight: | 138.556 |
| Synonyms: | 5-Chloro-3-pyridinecarbonitrile;3-Chloro-5-cyanopyridine; |
| Density: | 1.331 g/cm3 |
| Boiling Point: | 208.287 °C at 760 mmHg |
| Flash Point: | 79.77 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 36.68000 |
| LogP: | 1.60668 |
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Specification
The 3-Pyridinecarbonitrile,5-chloro-, with the CAS registry number 51269-82-0, has the systematic name of 5-chloropyridine-3-carbonitrile. It is a kind of organics, and should be stored in sealed containers, and should keep dry and cool at the same time. And the molecular formula of the chemical is C6H3ClN2.
The characteristics of 3-Pyridinecarbonitrile,5-chloro- are as followings: (1)ACD/LogP: 0.98; (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): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 146; (8)ACD/KOC (pH 7.4): 146; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 33.946 cm3; (15)Molar Volume: 104.13 cm3; (16)Polarizability: 13.457×10-24cm3; (17)Surface Tension: 56.674 dyne/cm; (18)Density: 1.331 g/cm3; (19)Flash Point: 79.77 °C; (20)Enthalpy of Vaporization: 44.455 kJ/mol; (21)Boiling Point: 208.287 °C at 760 mmHg; (22)Vapour Pressure: 0.215 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cncc(Cl)c1
(2)InChI: InChI=1/C6H3ClN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
(3)InChIKey: VHVCXRPJVSZARD-UHFFFAOYAM