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| CAS No.: | 831203-15-7 |
|---|---|
| Name: | 5-BROMO-2-PYRIMIDINEACETONITRILE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C6H4BrN3 |
| Molecular Weight: | 198.022 |
| Synonyms: | (5-Bromopyrimidin-2-yl)acetonitrile; |
| Density: | 1.674 g/cm3 |
| Boiling Point: | 293.8 °C at 760 mmHg |
| Flash Point: | 131.5 °C |
| PSA: | 49.57000 |
| LogP: | 1.30518 |
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- Total:25 Page 1 of 1 1
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Specification
This chemical is called 2-Pyrimidineacetonitrile, 5-bromo-, and its systematic name is (5-Bromopyrimidin-2-yl)acetonitrile. With the molecular formula of C6H4BrN3, its molecular weight is 198.02. The CAS registry number of this chemical is 831203-15-7.
Other characteristics of the 2-Pyrimidineacetonitrile, 5-bromo- can be summarised as followings: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.52; (8)ACD/KOC (pH 7.4): 30.52; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.57 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 39.58 cm3; (15)Molar Volume: 118.2 cm3; (16)Polarizability: 15.69×10-24cm3; (17)Surface Tension: 61.3 dyne/cm; (18)Density: 1.674 g/cm3; (19)Flash Point: 131.5 °C; (20)Enthalpy of Vaporization: 53.34 kJ/mol; (21)Boiling Point: 293.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00168 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1c(cnc(n1)CC#N)Br
2.InChI: InChI=1/C6H4BrN3/c7-5-3-9-6(1-2-8)10-4-5/h3-4H,1H2
3.InChIKey: XLGDBMBECTZVKI-UHFFFAOYAT