5-Chloro-2-benzothiazolamine
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5-Chloro-2-benzothiazolamine
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CAS No:
20358-00-3
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Formula:
C7H5ClN2S
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Chemical Name:
5-Chloro-2-benzothiazolamine
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Synonyms:
2-Benzothiazolamine,5-chloro-;Benzothiazole,2-amino-5-chloro-;5-Chloro-2-benzothiazolamine;2-Amino-5-chlorobenzothiazole;5-Chloro-2-aminobenzothiazole;5-Chloro-2-benzothiazolylamine;NSC 44454;NSC 56970
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CAS No:
5-Chloro-2-benzothiazolamine Basic Attributes
184.65
184.65
606-533-0
3LL9WL723B
56970
DTXSID60174271
2934999090
Characteristics
67.2
2.9
1.5±0.1 g/cm3
196-198 °C
344.3°C at 760 mmHg
162.0±25.7 °C
1.763
0mmHg at 25°C
Safety Information
|Warning|H302 (50%): 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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Chloro-2-benzothiazolamine Use and Manufacturing
General procedure: A solution of substituted aniline (2 mmol) in acetonitrile (15 ml) was added to a solution of KSCN (8 mmol) in acetonitrile (15 ml). Then, 0.06 g (30 mol percent BF3) of nano-BFThiourea 14 (105 mg, 0.56 mmol) was dissolved in 10 ml acetic acid. Benzyltrimethylammonium tribromide (329 mg, 0.84 mmol) was added and the reaction was stirred at rt for 14h. Acetic acid was removed in vacuo and the residue redissolved in 15 ml DCM. 10 ml 0.5 n aqueous NaOH was added and the aqueous phase was extracted with DCM (2 x 15 ml). The combined organic layers were filtered through a phase separator and the solvent was removed in vacuo. The crude product was purified by flash column chromatography with pentane-ethyl acetate (12:5) as eluent to yield 15 (61 mg, 59percent) as a white solid:
Computed Properties
Molecular Weight:184.65
XLogP3:2.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:183.9861970
Monoisotopic Mass:183.9861970
Topological Polar Surface Area:67.2
Heavy Atom Count:11
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
