3-BROMO-2-NITRO-BENZOIC ACID
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3-BROMO-2-NITRO-BENZOIC ACID
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CAS No:
116529-61-4
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Formula:
C7H4BrNO4
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Chemical Name:
3-BROMO-2-NITRO-BENZOIC ACID
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Synonyms:
3-bromo-2-nitrobenzoic acid;Benzoic acid, 3-bromo-2-nitro-;3-Bromo-2-nitro-benzoic acid;NSC108607;SCHEMBL1161724;CTK4A9840;DTXSID30296272;KS-00000RV6;ZINC1700833;CL8995
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CAS No:
Characteristics
83.1
2
2.0176 (rough estimate)
250-251 °C
348.6±32.0 °C(Predicted)
164.6ºC
1.6500 (estimate)
1.87E-05mmHg at 25°C
Safety Information
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, P501
H302
|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.
3-BROMO-2-NITRO-BENZOIC ACID Use and Manufacturing
500 mL of water and 10.0 g of sodium hydroxide were added to a three-necked flask, and 24.0 g of 2-(3-bromo-2-nitrobenzaldehyde)-acetic acid was added. After heating to 90 ° C for 6 h, the temperature was lowered, filtered, and the filtrate was collected. The pH was adjusted to 1.5 with hydrochloric acid, extracted with ethyl acetate (80 mL×3), washed with brine and dried over anhydrous sodium sulfate.Concentration gave 19.1 g (84.1percent) of 3-bromo-2-nitrobenzoic acid.
Computed Properties
Molecular Weight:246.01
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:244.93237
Monoisotopic Mass:244.93237
Topological Polar Surface Area:83.1
Heavy Atom Count:13
Complexity:227
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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