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| CAS No.: | 117103-53-4 |
|---|---|
| Name: | 2-Bromo-5-nitropyrazine |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C4H2BrN3O2 |
| Molecular Weight: | 203.983 |
| Synonyms: | 2-Bromo-5-nitropyrazine |
| Density: | 1.963 g/cm3 |
| Melting Point: | 114℃ |
| Boiling Point: | 298.295 °C at 760 mmHg |
| Flash Point: | 134.204 °C |
| PSA: | 71.60000 |
| LogP: | 1.67050 |
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Specification
The Pyrazine,2-bromo-5-nitro-, with its CAS registry number 117103-53-4, has the systematic name of 2-bromo-5-nitropyrazine. And its molecular foumula is C4H2BrN3O2.
The characteristics of Pyrazine,2-bromo-5-nitro- are as follows: (1)ACD/LogP: 0.26; (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): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 45; (8)ACD/KOC (pH 7.4): 45; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.6 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 36.671 cm3; (15)Molar Volume: 103.907 cm3; (16)Polarizability: 14.538×10-24cm3; (17)Surface Tension: 70.932 dyne/cm; (18)Density: 1.963 g/cm3; (19)Flash Point: 134.204 °C; (20)Enthalpy of Vaporization: 51.667 kJ/mol; (21)Boiling Point: 298.295 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=N(=O)c1cnc(Br)cn1
(2)InChI:InChI=1/C4H2BrN3O2/c5-3-1-7-4(2-6-3)8(9)10/h1-2H
(3)InChIKey:AODWTNYHOYDRJJ-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C4H2BrN3O2/c5-3-1-7-4(2-6-3)8(9)10/h1-2H
(5)Std. InChIKey:AODWTNYHOYDRJJ-UHFFFAOYSA-N