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2-Bromo-5-nitropyrazine

  • Name 2-Bromo-5-nitropyrazine
  • EINECSN/A
  • CAS No. 117103-53-4
  • Density1.963 g/cm3
  • PSA71.60000
  • LogP1.67050
  • SolubilityN/A
  • Melting Point114℃
  • FormulaC4H2BrN3O2
  • Boiling Point298.295 °C at 760 mmHg
  • Molecular Weight203.983
  • Flash Point134.204 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 117103-53-4 (2-Bromo-5-nitropyrazine)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data3

2-Bromo-5-nitropyrazine 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

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