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CAS No.: | 914452-71-4 |
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Name: | 2-Bromo-6-methylpyrazine |
Molecular Structure: | |
Formula: | C5H5BrN2 |
Molecular Weight: | 173.012 |
Synonyms: | 2-Bromo-6-methyl-pyrazine;SBB054472;ZINC15021818;AKOS005145636;EN000863; |
Density: | 1.597 g/cm3 |
Boiling Point: | 196.347 °C at 760 mmHg |
Flash Point: | 72.549 °C |
PSA: | 25.78000 |
LogP: | 1.54750 |
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The 2-Bromo-6-methylpyrazine with CAS registry number of 914452-71-4 is also known as ZINC15021818. The IUPAC name is 2-Bromo-6-methyl-pyrazine. It belongs to product categories of Halides; Pyrazines, Pyrimidines & Pyridazines. In addition, the formula is C5H5BrN2 and the molecular weight is 173.01.
Physical properties of 2-Bromo-6-methylpyrazine: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.169; (4)ACD/LogD (pH 7.4): 1.169; (5)ACD/BCF (pH 5.5): 4.558; (6)ACD/BCF (pH 7.4): 4.558; (7)ACD/KOC (pH 5.5): 103.083; (8)ACD/KOC (pH 7.4): 103.083; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 34.95 cm3; (15)Molar Volume: 108.341 cm3; (16)Polarizability: 13.855×10-24cm3; (17)Surface Tension: 47.025 dyne/cm; (18)Enthalpy of Vaporization: 41.485 kJ/mol; (19)Vapour Pressure: 0.562 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cncc(n1)Br
(2)InChI: InChI=1/C5H5BrN2/c1-4-2-7-3-5(6)8-4/h2-3H,1H3
(3)InChIKey: YEFFNSANFKOYSF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C5H5BrN2/c1-4-2-7-3-5(6)8-4/h2-3H,1H3
(5)Std. InChIKey: YEFFNSANFKOYSF-UHFFFAOYSA-N