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2-Bromo-5-nitropyrazine

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Name

2-Bromo-5-nitropyrazine

EINECS N/A
CAS No. 117103-53-4 Density 1.963 g/cm3
PSA 71.60000 LogP 1.67050
Solubility N/A Melting Point 114℃
Formula C4H2BrN3O2 Boiling Point 298.295 °C at 760 mmHg
Molecular Weight 203.983 Flash Point 134.204 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 117103-53-4 (2-Bromo-5-nitropyrazine) Hazard Symbols N/A
Synonyms

2-Bromo-5-nitropyrazine

Article Data 3

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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