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CAS No.: | 54916-66-4 |
---|---|
Name: | 5-BROMO-2-METHOXY-NICOTINIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C7H6BrNO3 |
Molecular Weight: | 232.034 |
Synonyms: | 5-Bromo-2-methoxy-3-pyridinecarboxylicacid;5-Bromo-2-methoxynicotinic acid; |
Density: | 1.713 g/cm3 |
Melting Point: | 156-158°C |
Boiling Point: | 324.8 °C at 760 mmHg |
Flash Point: | 150.2 °C |
Hazard Symbols: | Xi |
Safety: | 24/25 |
PSA: | 59.42000 |
LogP: | 1.55090 |
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The 5-Bromo-2-methoxynicotinic acid, with CAS registry number 54916-66-4, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Carboxes; (4)Pyridines; (5)Carboxylic Acids. It has the systematic name of 5-bromo-2-methoxypyridine-3-carboxylic acid. This chemical should be kept cold. And the chemical formula of this chemical is C7H6BrNO3.
Physical properties of 5-Bromo-2-methoxynicotinic acid: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 59.42 Å2; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 45.64 cm3; (13)Molar Volume: 135.3 cm3; (14)Polarizability: 18.09×10-24cm3; (15)Surface Tension: 56.2 dyne/cm; (16)Enthalpy of Vaporization: 59.84 kJ/mol; (17)Vapour Pressure: 9.81E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ncc(Br)cc1C(O)=O
(2)InChI: InChI=1/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
(3)InChIKey: SJLXURQPRRMPIV-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
(5)Std. InChIKey: SJLXURQPRRMPIV-UHFFFAOYSA-N