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CAS No.: | 158626-15-4 |
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Name: | 6-Bromomethyl-nicotinonitrile |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C7H5BrN2 |
Molecular Weight: | 197.034 |
Synonyms: | 6-Bromomethyl-nicotinonitrile; |
Density: | 1.607 g/cm3 |
Boiling Point: | 286.459 °C at 760 mmHg |
Flash Point: | 127.046 °C |
PSA: | 36.68000 |
LogP: | 1.84818 |
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The CAS registry number of 3-Pyridinecarbonitrile, 6-(bromomethyl)- is 158626-15-4. This chemical's molecular formula is C7H5BrN2 and molecular weight is 195.96. What's more, its systematic name is called 6-(Bromomethyl)nicotinonitrile.
Physical properties about 3-Pyridinecarbonitrile, 6-(bromomethyl)- are: (1)ACD/LogP: 1.302; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.30; (4)ACD/LogD (pH 7.4): 1.30; (5)ACD/BCF (pH 5.5): 5.75; (6)ACD/BCF (pH 7.4): 5.75; (7)ACD/KOC (pH 5.5): 121.71; (8)ACD/KOC (pH 7.4): 121.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 41.471 cm3; (15)Molar Volume: 122.586 cm3; (16)Polarizability: 16.44×10-24cm3; (17)Surface Tension: 58.973 dyne/cm; (18) Density: 1.607 g/cm3; (19)Flash Point: 127.046 °C; (20)Enthalpy of Vaporization: 52.557 kJ/mol; (21)Boiling Point: 286.459 °C at 760 mmHg; (22)Vapour Pressure: 0.0030 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1ccc(C#N)cn1
(2) InChI: InChI=1S/C7H5BrN2/c8-3-7-2-1-6(4-9)5-10-7/h1-2,5H,3H2
(3) InChIKey: QWCGOMIAXFNYIV-UHFFFAOYSA-N