Benzoic acid, 3-amino-5-hydroxy-, hydrochloride (1:1)
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Benzoic acid, 3-amino-5-hydroxy-, hydrochloride (1:1)
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CAS No:
14206-69-0
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Formula:
C7H7NO3.ClH
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Chemical Name:
Benzoic acid, 3-amino-5-hydroxy-, hydrochloride (1:1)
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Synonyms:
Benzoic acid,3-amino-5-hydroxy-,hydrochloride (1:1);Benzoic acid,3-amino-5-hydroxy-,hydrochloride;3-Amino-5-hydroxybenzoic acid hydrochloride
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CAS No:
Benzoic acid, 3-amino-5-hydroxy-, hydrochloride (1:1) Basic Attributes
189.59632
189.01900
DTXSID00640480
2922509090
Safety Information
20/21/22-36/37/38-22
22-26-36/37/39
Xn
Harmful
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|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzoic acid, 3-amino-5-hydroxy-, hydrochloride (1:1) Use and Manufacturing
Step 1:Step 2: 3-tert-butoxycarbonylamino-5-hydroxy-benzoic acid 3-Amino-5-hydroxy-benzoic acid hydrochloride (40.0 g) prepared in Step 1, sodium hydroxide (25.3 g), and sodium hydrogen carbonate (21.3 g) were dissolved in distilled water (300.0 mL). (BOC)2O (46.0 g) and dioxane (200.0 mL) were added to the solution, which was then stirred at room temperature for 12 hours. The reaction mixture was concentrated, acidified with a 2 N hydrochloric acid solution, and then extracted with ethyl acetate three times. The organic layer was dried on anhydrous magnesium sulfate, and then concentrated under reduced pressure to obtain 33.0 g of the titled compound in the form of white foam (Yield: 62.0%). 1H-NMR (d6-DMSO) delta 7.34 (s, 1H), 6.95 (s, 1H), 6.72 (s, 1H), 1.24 (s, 9H)
Computed Properties
Molecular Weight:189.59
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:189.0192708
Monoisotopic Mass:189.0192708
Topological Polar Surface Area:83.6
Heavy Atom Count:12
Complexity:160
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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Benzoic acid, 3-amino-5-hydroxy-, hydrochloride (1:1)
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