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3682-35-7

Basic Information
CAS No.: 3682-35-7
Name: 1,3,5-Triazine,2,4,6-tri-2-pyridinyl-
Molecular Structure:
Molecular Structure of 3682-35-7 (1,3,5-Triazine,2,4,6-tri-2-pyridinyl-)
Formula: C18H12N6
Molecular Weight: 312.3281
Synonyms: s-Triazine,2,4,6-tri-2-pyridyl- (6CI,7CI,8CI);2,4,6-(2-Pyridyl)-s-triazine;2,4,6-Tri(2-pyridinyl)-1,3,5-triazine;2,4,6-Tri(2'-pyridyl)-s-triazine;2,4,6-Tri-2-pyridyl-1,3,5-triazine;2,4,6-Tri-2-pyridyl-s-triazine;2,4,6-Tri-a-pyridyl-1,3,5-triazine;2,4,6-Tripyridyl-1,3,5-triazine;2,4,6-Tripyridyl-s-triazine;2,4,6-Tris(2-pyridyl)-1,3,5-triazine;2,4,6-Tris(2-pyridyl)-s-triazine;2,4,6-Tris(2'-pyridyl)-1,3,5-triazine;NSC 112125;TPTZ;TPTZ (iron reagent);Tri(2-pyridinyl)-s-triazine;Tri-2-pyridyl-s-triazine;
EINECS: 222-965-9
Density: 1.276 g/cm3
Melting Point: 247-249 °C(lit.)
Boiling Point: 618.9 °C at 760 mmHg
Flash Point: 288.2 °C
Solubility:
Appearance: yellowish powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 77.34000
LogP: 3.05760
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Specification

The 1,3,5-Triazine,2,4,6-tri-2-pyridinyl-, with the CAS registry number 3682-35-7 and EINECS registry number 222-965-9, has the systematic name of 2,4,6-tri(pyridin-2-yl)-1,3,5-triazine. It is a kind of yellowish powder chemical, and belongs to the product category of Organics. And the molecular formula of the chemical is C18H12N6. What's more, it should be stored at 2-8°C.

The characteristics of 1,3,5-Triazine,2,4,6-tri-2-pyridinyl- are as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.8; (6)ACD/BCF (pH 7.4): 3.8; (7)ACD/KOC (pH 5.5): 90.49; (8)ACD/KOC (pH 7.4): 90.49; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.34 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 88.57 cm3; (15)Molar Volume: 244.6 cm3; (16)Polarizability: 35.11×10-24cm3; (17)Surface Tension: 64.1 dyne/cm; (18)Density: 1.276 g/cm3; (19)Flash Point: 288.2 °C; (20)Enthalpy of Vaporization: 88.39 kJ/mol; (21)Boiling Point: 618.9 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-14 mmHg at 25°C. 

Preparation of 1,3,5-Triazine,2,4,6-tri-2-pyridinyl-: This chemical can be prepared by pyridine-2-carbonitrile. The reaction will need reagent NH3, lanthanium triflate. The reaction time is 24 hours with temperature of 200°C, and the yield is about 100%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1ccccc1c2nc(nc(n2)c3ncccc3)c4ncccc4
(2)InChI: InChI=1/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H
(3)InChIKey: KMVWNDHKTPHDMT-UHFFFAOYAK

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 5620ug/kg (5.62mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
quail LD50 oral > 316mg/kg (316mg/kg)   Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.

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