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CAS No.: | 114969-66-3 |
---|---|
Name: | 5-Bromo-4-cyanopyrimidine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H2BrN3 |
Molecular Weight: | 183.9935 |
Synonyms: | 5-BROMO-4-CYANOPYRIMIDINE;4-Cyano-5-bromopyrimidine |
Density: | 1.86 g/cm3 |
Boiling Point: | 328.6 °C at 760 mmHg |
Flash Point: | 152.5 °C |
PSA: | 49.57000 |
LogP: | 1.11078 |
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The 5-Bromo-4-cyanopyrimidine, with CAS registry number 114969-66-3, has the systematic name of 5-bromopyrimidine-4-carbonitrile. Besides this, it is also called 4-pyrimidinecarbonitrile, 5-bromo-. And the chemical formula of this chemical is C5H2BrN3.
Physical properties of 5-Bromo-4-cyanopyrimidine: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 2.05; (7)ACD/KOC (pH 5.5): 58.22; (8)ACD/KOC (pH 7.4): 58.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 49.57 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 34.63 cm3; (15)Molar Volume: 98.9 cm3; (16)Polarizability: 13.73×10-24cm3; (17)Surface Tension: 79.3 dyne/cm; (18)Density: 1.86 g/cm3; (19)Flash Point: 152.5 °C; (20)Enthalpy of Vaporization: 57.1 kJ/mol; (21)Boiling Point: 328.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000188 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ncncc1Br
(2)InChI: InChI=1/C5H2BrN3/c6-4-2-8-3-9-5(4)1-7/h2-3H
(3)InChIKey: NVDDWOVFQZUEGS-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C5H2BrN3/c6-4-2-8-3-9-5(4)1-7/h2-3H
(5)Std. InChIKey: NVDDWOVFQZUEGS-UHFFFAOYSA-N