5-bromonaphthalene-1-carboxylic acid
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5-bromonaphthalene-1-carboxylic acid
structure -
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CAS No:
16726-67-3
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Formula:
C11H7BrO2
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Chemical Name:
5-bromonaphthalene-1-carboxylic acid
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Synonyms:
5-bromo-1-naphthoic acid;5-bromonaphthalene-1-carboxylic acid;5-Bromo-naphthalene-1-carboxylic acid;1-NAPHTHALENECARBOXYLIC ACID, 5-BROMO-;5-bromonaphthalenecarboxylic acid;5-Bromonapthoic acid;PubChem15821;5-bromo-1-naphtoic acid;5-bromo-1-napthoic acid;ACMC-1BNP2
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CAS No:
Characteristics
37.3
3.8
1.5480 (rough estimate)
261°C
421.2±18.0 °C(Predicted)
208.5±21.2 °C
1.5845 (estimate)
7.58E-08mmHg at 25°C
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
5-bromonaphthalene-1-carboxylic acid Use and Manufacturing
Sulfuric acid (0.3 mL) was added to the solution of 5-bromo--1-naphthoic acid (1.5 g, 5.97 mmol, 1.0 eq) in MeOH (50 mL) at room temperature and the solution was stirred under nitrogen atmosphere, at 80 C for 16 h. After complete consumption of starting material, the reaction mixture was evaporated under reduced pressure, dissolved in ethyl acetate and washed with saturated aqueous sodium bicarbonate. The aqueous extract was again extracted with ethyl acetate. The combined organic extract was washed with brine, dried over anhydrous Na2S04, filtered and solvents evaporated from the filtrate under reduced pressure to afford methyl 5- bromo-l-naphthoate. LCMS: Purity 93.15%. MS calculated for [M] 263.98 and found [M+H]+265.05.Following the general procedure of Tagat (Tagat, J.R.; McCombie, S.W.; Nazareno, D.V.;Boyle, CD.; Kozlowski, J.A.; Chackalamannil, S.; Josien, H.; Wang, Y.; Zhou, G. J. Org. Chem. 2002, 67, 1171-77), a suspension of the bromo acid x (3.0 g, 12.0 mmol) in toluene (18 mL) was heated at 80 0C. To this reaction mixture was added dropwise N, N- dimethylformamide i-tert-butyl acetal (10.0 mL, 42 mmol), and the resulting mixture was heated for an additional 30 min. It was cooled to it, washed with water, saturated aqueous NaHCO3, brine, dried (Na2SO4), filtered, and concentrated in vacuo to afford 2.87 g (78%) of f-butyl ester k_l as a yellow oil, which was carried on without further purification.
Computed Properties
Molecular Weight:251.08
XLogP3:3.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:249.96294
Monoisotopic Mass:249.96294
Topological Polar Surface Area:37.3
Heavy Atom Count:14
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-bromonaphthalene-1-carboxylic acid
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