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| CAS No.: | 889676-37-3 |
|---|---|
| Name: | 6-BROMONICOTINAMIDE 98 |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C6H5BrN2O |
| Molecular Weight: | 201.0225 |
| Synonyms: | 6-Bromonicotinamide; |
| Density: | 1.71g/cm3 |
| Melting Point: | 238-240°C |
| Boiling Point: | 352.4 °C at 760 mmHg |
| Flash Point: | 166.9 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 55.98000 |
| LogP: | 1.64330 |
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Specification
The 3-Pyridinecarboxamide,6-bromo-, with CAS registry number 889676-37-3, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Carboxes; (4)Pyridines. It has the systematic name of 6-bromopyridine-3-carboxamide. This chemical should be kept cold. The chemical formula of this chemical is C6H5BrN2O.
Physical properties of 3-Pyridinecarboxamide,6-bromo-: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.94; (5)ACD/BCF (pH 5.5): 3.07; (6)ACD/BCF (pH 7.4): 3.07; (7)ACD/KOC (pH 5.5): 77.62; (8)ACD/KOC (pH 7.4): 77.62; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.98 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 40.96 cm3; (15)Molar Volume: 117.5 cm3; (16)Polarizability: 16.23×10-24cm3; (17)Surface Tension: 59.4 dyne/cm; (18)Enthalpy of Vaporization: 59.72 kJ/mol; (19)Vapour Pressure: 3.85E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)c1cnc(Br)cc1
(2)InChI: InChI=1/C6H5BrN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)
(3)InChIKey: SNMZXTXZEQGKBG-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C6H5BrN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)
(5)Std. InChIKey: SNMZXTXZEQGKBG-UHFFFAOYSA-N