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| CAS No.: | 41668-13-7 |
|---|---|
| Name: | 5-BROMO-6-HYDROXYNICOTINIC ACID |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C6H4BrNO3 |
| Molecular Weight: | 218.007 |
| Synonyms: | 5-Bromo-6-hydroxynicotinic Acid; 5-bromo-6-oxo-1H-pyridine-3-carboxylic acid; |
| Density: | 2.015 g/cm3 |
| Melting Point: | >300 °C |
| Boiling Point: | 348.1 °C at 760 mmHg |
| Flash Point: | 164.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22 |
| PSA: | 70.16000 |
| LogP: | 0.83560 |
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Specification
The 5-Bromo-6-hydroxynicotinic acid, with CAS registry number 41668-13-7, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Carboxes; (4)Pyridines; (5)Carboxylic Acids; (6)API intermediates. It has the systematic name of 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylic acid. This chemical should be kept cold.
Physical properties of 5-Bromo-6-hydroxynicotinic acid: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.79; (4)ACD/LogD (pH 7.4): -4.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 39.63 cm3; (15)Molar Volume: 108.1 cm3; (16)Polarizability: 15.71×10-24cm3; (17)Surface Tension: 73.6 dyne/cm; (18)Enthalpy of Vaporization: 65.1 kJ/mol; (19)Vapour Pressure: 8.98E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Br\C1=C\C(\C(=O)O)=C/NC1=O
(2)InChI: InChI=1/C6H4BrNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)
(3)InChIKey: PQDLYKZCJBGXPQ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H4BrNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)
(5)Std. InChIKey: PQDLYKZCJBGXPQ-UHFFFAOYSA-N