2,1,3-Benzoxadiazole-5-carboxylic acid
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2,1,3-Benzoxadiazole-5-carboxylic acid
structure -
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CAS No:
19155-88-5
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Formula:
C7H4N2O3
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Chemical Name:
2,1,3-Benzoxadiazole-5-carboxylic acid
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Synonyms:
2,1,3-Benzoxadiazole-5-carboxylic acid;5-Benzofurazancarboxylic acid;Benzo[1,2,5]oxadiazole-5-carboxylic acid;Benzo[2,1,3]oxadiazole-5-carboxylic acid;Benzo[c][1,2,5]oxadiazole-5-carboxylic acid
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CAS No:
2,1,3-Benzoxadiazole-5-carboxylic acid Basic Attributes
164.12
164.12
1592732-453-0
DTXSID20370732
29349990
Characteristics
76.2
0.7
White to light yellow crystal powder
1.6±0.1 g/cm3
157-160 °C(lit.)
360°C at 760 mmHg
171.5±25.7 °C
1.674
8.25E-06mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
22-24/25
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
2,1,3-Benzoxadiazole-5-carboxylic acid Use and Manufacturing
INTERMEDIATE 12, 1, 3-Benzoxadiazole-5-carboxylic acid [0089] In a 2 L reactor fitted with mechanical stirring, thermometer, addition funnel, reflux condenser and nitrogeninlet, 2, 1, 3-benzoxadiazole-5-carboxylic acid N-oxide (80 g) was dissolved in absolute ethanol (800 ml). To this solutiontriethyl phosphite (114.05 g) was added within 10 minutes at 70°C 62°C. The resulting mixture was heated to reflux(76-78°C) and maintained for 2 hours. TLC monitoring (CHCl3 100/ acetone 2/ acetic acid 1) showed complete reaction.The solvent was removed under vacuum (30 mbars, 40°C) which yielded a black oil (180 g). Water (400 ml) was addedand the mixture was extracted with ethyl acetate (400 and 160 ml). The organic phase was extracted with 850 ml watercontaining NaOH (9.5In a 2 L reactor fitted with mechanical stirring, thermometer, addition funnel, reflux condenser and nitrogen inlet, [2, l, 3]-benzoxadiazole-5-carboxylic acid iV-oxide (80 g) was dissolved in absolute ethanol (800 ml). To this solution triethyl phosphite (114.05 g) was added within 10 minutes at 70°C +2°C. The resulting mixture was heated to reflux (76-78°C) and maintained for 2 hours. Monitoring the reaction by TLC (CHClTo a room temperature, stirred solution of ethyl benzo[c][l, 2, 5]oxadiazole-5-carboxylate (0.7 g, 3.626 mmol) in MeOH (30 mL) was added 10percent NaOH solution (6 mL) and the reaction mixture was then stirred at 40
Computed Properties
Molecular Weight:164.12
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:164.02219199
Monoisotopic Mass:164.02219199
Topological Polar Surface Area:76.2
Heavy Atom Count:12
Complexity:197
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2,1,3-Benzoxadiazole-5-carboxylic acid
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