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Home > Encyclopedia > 2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID

2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID

2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID structure

2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID 

structure
  • CAS No:

    3855-95-6

  • Formula:

    C8H4ClNO2S

  • Chemical Name:

    2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID

  • Synonyms:

    6-Carboxy-2-chloro-1,3-benzothiazole;2-CHLORO-6-BENZOTHIAZOLECARBOXYLICACID;2-Chloro-benzothiazole-6-carboxylicacid;2-chlorobenzo[d]thiazole-6-carboxylicacid;2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID;6-Benzothiazolecarboxylicacid,2-chloro-(7CI,8CI,9CI)

2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID Basic Attributes

213.64

212.965118

DTXSID10594309

2934200090

Characteristics

78.4

3.1

1.6±0.1 g/cm3

220-221ºC

398.2°C at 760 mmHg

194.7±20.4 °C

1.734

Safety Information

Xi: Irritant;

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, 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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

2-CHLORO-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID Use and Manufacturing

To a suspension of To a mixture of To j0141J Compounds such as 17 and 18 were prepared as described below. To a solution of the desired carboxylic acids (e.g. compounds 15 and 16) (1.0 equiv, 0.420 mmol) and HATU (0.192 g, 0.504 mmol) in N, N-Dimethylformamide (DMF) (3 mL) at rt was added DIPEA (0.220 mL, 1.260 mmol) and the mixture was stirred for 10 minutes. To the reaction mixture was then added tert-butyl (2-(2-(2- aminoethoxy)ethoxy)ethyl)carbamate (1) (0.100 mL, 0.420 mmol) and the reaction was allowed to stir at rt overnight. The reaction was diluted with EtOAc (100 mL) and washed with NH4CI (2 X 100 mL) and saturated NaCI (1 X 50 mL). The organic layer (containing compounds 17 and 18) was dried over MgSO4 and then evaporated to dryness.

Computed Properties

Molecular Weight:213.64
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:212.9651272
Monoisotopic Mass:212.9651272
Topological Polar Surface Area:78.4
Heavy Atom Count:13
Complexity:226
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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