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1,2,4-Triazolo[4,3-a]pyridine,6-bromo-

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Name

1,2,4-Triazolo[4,3-a]pyridine,6-bromo-

EINECS 251-156-6
CAS No. 108281-79-4 Density 1.891 g/cm3
PSA 30.19000 LogP 1.49180
Solubility N/A Melting Point 151-153 °C
Formula C6H4BrN3 Boiling Point N/A
Molecular Weight 198.022 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Harmful/Irritant/Keep
Molecular Structure Molecular Structure of 108281-79-4 (6-BROMO-1,2,4-TRIAZOLO[4,3-1]PYRIDINE) Hazard Symbols IrritantXi
Synonyms

6-Bromo[1,2,4]triazolo[4,3-a]pyridine;

Article Data 6

1,2,4-Triazolo[4,3-a]pyridine,6-bromo- Specification

The 1,2,4-Triazolo[4,3-a]pyridine,6-bromo- is an organic compound with the formula C6H4BrN3. The IUPAC name of this chemical is 6-bromo-[1,2,4]triazolo[4,3-a]pyridine and the CAS registry number is 108281-79-4. The product's categories are Blocks; Pyridines. In addition, this chemical should be kept cold.

The other characteristics of 1,2,4-Triazolo[4,3-a]pyridine,6-bromo- can be summarized as: (1)ACD/LogP: 1.27; (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): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 117; (8)ACD/KOC (pH 7.4): 117; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.751; (13)Molar Refractivity: 42.715 cm3; (14)Molar Volume: 104.7 cm3; (15)Polarizability: 16.934×10-24 cm3; (16)Surface Tension: 61.834 dyne/cm; (17)Exact Mass: 196.95886; (18)MonoIsotopic Mass: 196.95886; (19)Topological Polar Surface Area: 30.2; (20)Heavy Atom Count: 10; (21)Complexity: 130.

People can use the following data to convert to the molecule structure. 
1. SMILES:c1cc2nncn2cc1Br
2. InChI:InChI=1/C6H4BrN3/c7-5-1-2-6-9-8-4-10(6)3-5/h1-4H
3. InChIKey:PFKZKSHKBBUZKU-UHFFFAOYAA
4. Std. InChI:InChI=1S/C6H4BrN3/c7-5-1-2-6-9-8-4-10(6)3-5/h1-4H 
5. Std. InChIKey:PFKZKSHKBBUZKU-UHFFFAOYSA-N

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