[ CAS No. 5331-91-9 ]

Name: 5331-91-9|5-Chlorobenzo[d]thiazole-2(3H)-thione|95%
Brand: Ambeed
SKU: A252585
Price: 10.0 USD
Availability: InStock
Rating: 91 (30 reviews)

{[proInfo.proName]} ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 5331-91-9

Structure of 5331-91-9 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 5331-91-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5331-91-9 ]

SDS Specification

Alternatived Products of [ 5331-91-9 ]

Product Details of [ 5331-91-9 ]

CAS No. :	5331-91-9	MDL No. :	MFCD00005783
Formula :	C₇H₄ClNS₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKYDKCVZNMNZCM-UHFFFAOYSA-N
M.W :	201.70 g/mol	Pubchem ID :	2723842
Synonyms :

Calculated chemistry of [ 5331-91-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.02
TPSA :	76.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	3.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0494 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.01 mg/ml ; 0.0000496 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0402 mg/ml ; 0.000199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Safety of [ 5331-91-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5331-91-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 5331-91-9 ]
Downstream synthetic route of [ 5331-91-9 ]

[ 5331-91-9 ] Synthesis Path-Upstream 1~5

1
[ 5331-91-9 ]
[ 2786-51-8 ]

Reference： [1] Gazzetta Chimica Italiana, 1965, vol. 95, p. 499 - 506

2
[ 5331-91-9 ]
[ 2786-51-8 ]

Reference： [1] Patent: US2509453, 1947, ,
[2] Patent: US2509454, 1947, ,

3
[ 5331-91-9 ]
[ 2941-48-2 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sulfuryl dichloride In (2S)-N-methyl-1-phenylpropan-2-amine hydrate at 0℃; for 1.25 h;	5-Chloro-benzenethiazole-2-thiol, obtained from Aldrich, (2 g, 9.9 mmol) was added slowly to sulfuryl chloride, obtained from Aldrich, (20 mL) and stirred for 1 h followed by heating to 50° C. for 15 minutes. The mixture was cooled, poured slowly over ice water and stirred for 30 minutes. The product precipitated out of solution as a yellow solid and was collected by vacuum filtration and dried under a stream of air followed by high vacuum to give 1.92 g (96percent) of compound 250. ¹H NMR (400 MHz, DMSO-d₆) δ 8.18 (d, J=8.7 Hz, 1H), 8.1 (d, J=2.0, 1H), 7.59 (dd, J=8.7, 2.1 Hz, 1H).
75%	Stage #1: at 20 - 25℃; for 0.25 h; Inert atmosphere Stage #2: at 20 - 25℃; for 3 h; Inert atmosphere	General procedure: A mixture of the 2-mercaptobenzo[d]thiazole (>1 g, 1 equiv) and sul-furyl chloride (10 equiv) was stirred at 20–25 °C for 15 min. Next, H 2 O(2 equiv) was added and the mixture was stirred at 20–25 °C for anadditional 3 h. A sample was taken, quenched with MeCN/H 2 O (2:1)and analyzed by HPLC. After completion of the reaction, the mixturewas diluted with MeCN (5 volumes) and slowly quenched with H 2 O(20 volumes). The product precipitated from the aqueous solution.The solid was collected and washed with H 2 O. Drying under vacuumafforded the pure product. In the case of the liquid product 2-chloro-benzo[d]thiazole (13), the reaction mixture was extracted withEtOAc. The organic layer was then dried and concentrated to affordthe product as an oil.
61%	at 20 - 60℃; for 2 h;	Step 2. 2,5-Dichlorobenzo[d]thiazole. 5-Chloro-2-mercaptobenzothiazole (1 g, 4.96 mmol) was added in portions over 0.5 hour to 10 mL of sulfuryl chloride at r.t. After addition, the reaction mixture was stirred at r.t. for 1 hr, and then heated to 60°C for 0.5 hr. The resulting mixture was cooled to r.t. and added slowly to ice. The mixture was stirred for 0.5 hr and extracted with EtOAc. Combined organic layers were dried over anhydrous Na₂S0₄ and concentrated. The residue was purified by column chromatography to give 2,5-dichlorobenzo[d]thiazole (0.62 g, 61percent yield) as a grey solid. LC-MS: m/z: 204(M+H)⁺.

Reference： [1] Patent: US2005/250820, 2005, A1, . Location in patent: Page/Page column 71
[2] Synthesis (Germany), 2018, vol. 50, # 10, p. 2027 - 2032
[3] Patent: WO2014/176258, 2014, A1, . Location in patent: Page/Page column 29
[4] Patent: WO2007/146066, 2007, A2, . Location in patent: Page/Page column 88
[5] Patent: WO2009/55357, 2009, A1, . Location in patent: Page/Page column 35
[6] Journal of Organic Chemistry, 2009, vol. 74, # 8, p. 3229 - 3231
[7] Patent: WO2011/131975, 2011, A1, . Location in patent: Page/Page column 26

4
[ 5331-91-9 ]
[ 2941-48-2 ]

Reference： [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5957,5959
[2] Patent: US2469697, 1946, ,
[3] Patent: US2469697, 1946, ,

5
[ 52728-54-8 ]
[ 5331-91-9 ]
[ 2941-48-2 ]

Reference： [1] Patent: US5550143, 1996, A,

[ 5331-91-9 ] Synthesis Path-Downstream 1~58

1
[ 5331-91-9 ]
[ 2786-51-8 ]

Reference： [1]Patent: US2509453,1947,

2
[ 5331-91-9 ]
[ 2941-48-2 ]

Reference： [1]Journal of the American Chemical Society,1959,vol. 81,p. 5957,5959
[2]Patent: US2469697,1946,

3
[ 75-03-6 ]
[ 5331-91-9 ]
[ 74537-44-3 ]

Reference： [1]Australian Journal of Chemistry,1979,vol. 32,p. 2713 - 2726

4
[ 109-76-2 ]
[ 5331-91-9 ]
[ 97836-12-9 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3436 - 3445

5
[ 110-60-1 ]
[ 5331-91-9 ]
[ 98842-41-2 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3436 - 3445

6
[ 1521-51-3 ]
[ 5331-91-9 ]
[ 97026-82-9 ]

Reference： [1]Journal of Organic Chemistry,1960,vol. 25,p. 1336 - 1342

7
[ 117-80-6 ]
[ 5331-91-9 ]
[ 88842-66-4 ]

Reference： [1]Journal of Organic Chemistry,1960,vol. 25,p. 1336 - 1342

8
[ 124-09-4 ]
[ 5331-91-9 ]
[ 98306-90-2 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3436 - 3445

9
[ 79-37-8 ]
[ 5331-91-9 ]
[ 4074-72-0 ]

Reference： [1]Journal of Organic Chemistry,1965,vol. 30,p. 3618 - 3625

10
[ 5875-25-2 ]
[ 5331-91-9 ]
[ 74537-45-4 ]

Reference： [1]Australian Journal of Chemistry,1979,vol. 32,p. 2713 - 2726

11
[ 74-97-5 ]
[ 5331-91-9 ]
[ 62601-20-1 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1003 - 1007
[2]Journal of Organic Chemistry,1977,vol. 42,p. 3094 - 3096

12
[2-(2-bromo-4-chloromethyl-phenoxy)-ethyl]-diethyl-amine [ No CAS ]
[ 5331-91-9 ]
[ 2727-42-6 ]

Reference： [1]Journal of the Chemical Society,1965,p. 954 - 973

13
[ 63951-10-0 ]
[ 5331-91-9 ]
[ 93310-71-5 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 2767 - 2772

14
[ 874-78-2 ]
[ 5331-91-9 ]
[ 92435-32-0 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 2767 - 2772

15
[2-(2-chloro-4-chloromethyl-6-methoxy-phenoxy)-ethyl]-diethyl-amine [ No CAS ]
[ 5331-91-9 ]
[ 2727-40-4 ]

Reference： [1]Journal of the Chemical Society,1965,p. 954 - 973

16
[ 5331-91-9 ]
[ 822-87-7 ]
[ 97026-61-4 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3436 - 3445

17
[ 5331-91-9 ]
[ 79-07-2 ]
[ 73824-27-8 ]

Reference： [1]Australian Journal of Chemistry,1979,vol. 32,p. 2713 - 2726

18
[ 5331-91-9 ]
[ 74-88-4 ]
[ 3507-41-3 ]

Yield	Reaction Conditions	Operation in experiment
96%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere;	5-Chlorobenzothiazole-2-thiol (5.21 g, 25.83mmol) was dissolved in 50ml DMF at room temperature under a nitrogen atmosphere. To the reaction mixture were added 4.28g (31 .OOmmol) of potassium carbonate and 1 .93ml (31 .OOmmol) of methyl iodide and stirring was continued over night after which time TLC (silica, 25% EtOAc in PE 40/60) indicated complete consumption of the starting material. Water was added to the reaction mixture and the resulting solids were filtered off, washed with water and dried to give 5.35g (24.80mmol, 96%) of 5-chloro-2-methylsulfanylbenzothiazole. 1H-NMR {DMSO-d6) delta 8.05 (d, 1 H), 7.90 (s, 1 H), 7.40 (d, 1 H), 2.75 (s, 3H). A mixture of 5-chloro-2-methylsulfanylbenzothiazole (5.03g, 23.32mmol) and hydrazine hydrate (1 1 .33ml, 233.17mmol) in 5ml of EtOH was heated under a nitrogen atmosphere to 100C. After 3h a heavy precipitation was present in the reaction mixture after which time the suspension was cooled, water was added and the resulting solids were collected, washed with water and dried to give 4.43g (22.83mmol, 95%) of (5-chlorobenzothiazol-2-yl)-hydrazine. 1H-NMR {DMSO-d6): delta 9.10 (bs, 1 H), 7.65 (d, 1 H), 7.30 (s, 1 H), 6.95 (d, 1 H), 5.10 (bs, 2H). A solution of 935g (4.68mmol) of (5-chlorobenzothiazol-2-yl)-hydrazine and 990mg (5.15mmol) of ethyl benzoylacetate in 30ml of ethanol was refluxed over night under a nitrogen atmosphere. The reaction mixture was cooled and the precipitate was collected by filtration, washed with a little EtOH and dried to give 970mg (2.96mmol, 63%) of 2-(5-chlorobenzothiazol-2-yl)-5-phenyl-1 ,2-dihydropyrazol-3-one. 1H-NMR {DMSO-d6) delta 13.00 (bs, 1 H), 8.05 (d, 1 H), 7.90 (m, 3H), 7.50 (m, 3H), 7.40 (t, 1 H), 6.10 (s, 1 H). To a solution of 800mg (2.44mmol) of 2-(5-chlorobenzothiazol-2-yl)-5-phenyl-1 ,2- dihydro-pyrazol-3-one in 20ml of THF was added N,N-dimethylformamide dimethylacetal (357muIota, 2.68mmol). The reaction was stirred over night at room temperature under a nitrogen atmosphere after which ether was added and the solids were filtered off, washed with diethyl ether and dried to give 790mg (2.06mmol, 85%) of 2-(5-chlorobenzothiazol-2-yl)-4-[1 -dimethylaminomethylidene]-5-phenyl-2,4- dihydropyrazol-3-one. 1H-NMR {DMSO-d6) delta 8.05 (d, 1 H), 7.85 (s, 1 H), 7.70 (s, 1 H), 7.60-7.40 (m, 5H), 7.35 (d, 1 H), 3.75 (s, 3H), 3.40 (s, 3H). A suspension of 650mg (1.70mmol) of 2-(5-chlorobenzothiazol-2-yl)-4-[1 - dimethylaminomethylidene]-5-phenyl-2,4-dihydropyrazol-3-one in 10ml 7N ammonia solution in MeOH was heated to 100C in a pressure vessel for 24h. After cooling to room temperature, the solids were filtered, washed with a little EtOH and dried to give 439mg (1 .38mmol, 82%) of 4-[1 -aminomethylidene]-2-(5-chlorobenzothiazol-2-yl)-5- phenyl-2,4-dihydropyrazol-3-one. 1H-NMR {DMSO-d6) delta 9.50 (bs, 2H), 8.05 (m, 2H), 7.90 (s, 1 H), 7.75 (m, 2H), 7.50 (m, 3H), 7.40 (t, 1 H).
93%	With potassium carbonate; In tetrahydrofuran; for 18h;	To 5-chlorobenzothiazole-2-thiol (1.00 g, 4.96 mmol) in anhydrous tetrahydrofuran (20 mL) was added powdered potassium carbonate (1.37 g, 9.92 mmol) as a solid. Iodomethane (0.62 mL, 1.41 g, 9.92 mmol) was then added neat to the mixture, with rapid stirring. After stirring for 18 h, solids were removed by filtration. The filtrate was concentrated under vacuum to provide the title compound as a waxy yellow solid (1.0 g, 93%). 1H NMR (300 MHz, CDCl3) delta 7.77 (s, 1H), 7.57 (d, 1H), 7.21-7.17 (m, 1H), 2.72 (s, 3H); LC-MS m/z 216.2 (MH+), retention time 3.20 minutes. TLC Rf 0.72 (2:1 hexanes/ethyl acetate).

Reference： [1]Chemistry and biodiversity,2011,vol. 8,p. 253 - 265
[2]Patent: WO2013/131931,2013,A1 .Location in patent: Page/Page column 29; 30
[3]Patent: US2004/224997,2004,A1 .Location in patent: Page 33
[4]Journal of Medicinal Chemistry,2004,vol. 47,p. 5567 - 5578
[5]Ultrasonics Sonochemistry,2010,vol. 17,p. 783 - 788
[6]Australian Journal of Chemistry,1979,vol. 32,p. 2713 - 2726
[7]Journal of Photochemistry and Photobiology B: Biology,2011,vol. 103,p. 215 - 221

19
[ 5331-91-9 ]
[ 2786-51-8 ]

Reference： [1]Gazzetta Chimica Italiana,1965,vol. 95,p. 499 - 506

20
[ 5331-91-9 ]
[ 93257-90-0 ]

Reference： [1]Farmaco, Edizione Scientifica,1961,vol. 16,p. 795 - 816
[2]Organic Preparations and Procedures International,1996,vol. 28,p. 352 - 354

21
[ 600-00-0 ]
[ 5331-91-9 ]
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)thio]-2-methylpropanoate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 918 - 921

22
[ 5331-91-9 ]
[ 57260-71-6 ]
[ 368441-00-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 3927 - 3954

23
[ 95-82-9 ]
[ 140-89-6 ]
[ 5331-91-9 ]

Reference： [1]Synthetic Communications,2007,vol. 37,p. 369 - 376
[2]Journal of Photochemistry and Photobiology B: Biology,2011,vol. 103,p. 215 - 221

24
[ 5331-91-9 ]
[ 202136-43-4 ]
9-butyl-8-(5-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5352 - 5362

25
[ 5331-91-9 ]
[ 2941-48-2 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sulfuryl dichloride; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; at 0℃; for 1.25h;	5-Chloro-benzenethiazole-2-thiol, obtained from Aldrich, (2 g, 9.9 mmol) was added slowly to sulfuryl chloride, obtained from Aldrich, (20 mL) and stirred for 1 h followed by heating to 50 C. for 15 minutes. The mixture was cooled, poured slowly over ice water and stirred for 30 minutes. The product precipitated out of solution as a yellow solid and was collected by vacuum filtration and dried under a stream of air followed by high vacuum to give 1.92 g (96%) of compound 250. 1H NMR (400 MHz, DMSO-d6) delta 8.18 (d, J=8.7 Hz, 1H), 8.1 (d, J=2.0, 1H), 7.59 (dd, J=8.7, 2.1 Hz, 1H).
75%		General procedure: A mixture of the 2-mercaptobenzo[d]thiazole (>1 g, 1 equiv) and sul-furyl chloride (10 equiv) was stirred at 20-25 C for 15 min. Next, H 2 O(2 equiv) was added and the mixture was stirred at 20-25 C for anadditional 3 h. A sample was taken, quenched with MeCN/H 2 O (2:1)and analyzed by HPLC. After completion of the reaction, the mixturewas diluted with MeCN (5 volumes) and slowly quenched with H 2 O(20 volumes). The product precipitated from the aqueous solution.The solid was collected and washed with H 2 O. Drying under vacuumafforded the pure product. In the case of the liquid product 2-chloro-benzo[d]thiazole (13), the reaction mixture was extracted withEtOAc. The organic layer was then dried and concentrated to affordthe product as an oil.
61%	With sulfuryl dichloride; at 20 - 60℃; for 2h;	Step 2. 2,5-Dichlorobenzo[d]thiazole. 5-Chloro-2-mercaptobenzothiazole (1 g, 4.96 mmol) was added in portions over 0.5 hour to 10 mL of sulfuryl chloride at r.t. After addition, the reaction mixture was stirred at r.t. for 1 hr, and then heated to 60C for 0.5 hr. The resulting mixture was cooled to r.t. and added slowly to ice. The mixture was stirred for 0.5 hr and extracted with EtOAc. Combined organic layers were dried over anhydrous Na2S04 and concentrated. The residue was purified by column chromatography to give 2,5-dichlorobenzo[d]thiazole (0.62 g, 61% yield) as a grey solid. LC-MS: m/z: 204(M+H)+.

	With sulfuryl dichloride; at 0 - 20℃; for 2h;	Sulfuryl chloride (10 mL) was added to 5-chloro-2-mercaptobenzothiazole at 0 0C. After complete addition, the reaction mixture was allowed to warm to rt. After 2 h, the reaction mixture was poured into ice water (100 mL). This was allowed to warm to rt and was extracted with EtOAc (3 x). The combined organics were dried over Na2SO4, filtered, and concentrated under reduced pressure. The material was used without further purification. LC-MS: RT = 10.03 min., compound does not ionize.
	With thionyl chloride; at 20℃; for 1.5h;	Method 4: Synthesis of [4-(5-Chloro-benzothiazol-2-yl)-[l,4]diazepan-l-yl]-(tetrahydro- pyran-4-yl)-methanone <n="36"/>Step 1: 2,5-Dichloro-benzothiazole; Prepared as described by adaptation of the following reference: Moon, N.S., US patent 2,469,697To 0.1 g (0.496 mmol) of 5-chloro-benzothiazole-2-thiol are added 0.349 niL (4.31 mmol) of SO2Cl2. The reaction mixture is shaken at room temperature for 1.5 h. Water (2 mL) and dichloromethane (5 mL) are added. The organic layer is washed with water (3 mL), dried (Na2SO4), filtered and the filtrate is concentrated under reduced pressure to afford 81.2 mg of 2,5-dichloro-benzothiazole. ES MS no ionization observed, intermediate characterized by 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 7.42 (1 H, dd, J=8.68, 2.08 Hz), 7.71 (1 H, d, J=8.8O Hz), 7.96 (1 H, d, J=2.20 Hz).
	With hydrogenchloride; chlorine; In water; at 0℃; for 3h;	Description 3 : 2,5-Dichloro-1 ,3-benzothiazoleChlorine gas was bubbled through a mixture of 5-chloro-2-mercaptobenzothiazole (commercially available) (4.54g, 22.5mmol) in concentrated HCI (20ml) at 0 C for 3 hours. The reaction mixture was decanted and it was extracted with ethyl acetate (100ml). The organics were washed with water and dried with brine to give the title compound as a white solid (4.2g).NMR (400 MHz, CDCI3): delta 7.40 (1 H, d), 7.70 (1 H, d) , -7.94 (1 H, s).

Reference： [1]Patent: US2005/250820,2005,A1 .Location in patent: Page/Page column 71
[2]Synthesis,2018,vol. 50,p. 2027 - 2032
[3]Patent: WO2014/176258,2014,A1 .Location in patent: Page/Page column 29
[4]Patent: WO2007/146066,2007,A2 .Location in patent: Page/Page column 88
[5]Patent: WO2009/55357,2009,A1 .Location in patent: Page/Page column 35
[6]Journal of Organic Chemistry,2009,vol. 74,p. 3229 - 3231
[7]Patent: WO2011/131975,2011,A1 .Location in patent: Page/Page column 26

26
[ 176548-77-9 ]
[ 5331-91-9 ]
[ 315228-81-0 ]

Yield	Reaction Conditions	Operation in experiment
52%	With sodium hydride; In N,N-dimethyl-formamide; at 60℃; for 1h;	To a 0.55M solution of <strong>[5331-91-9]5-chloro-2-mercaptobenzothiazole</strong>, obtained from Aldrich, (5.55 g, 27.5 mmol) in DMF at ambient temperature was added NaH, 60% oil dispersion obtained from Aldrich, (1.2 g, 30.0 mmol) portionwise followed by 1-(2,3-Dichloro-5-nitro-phenyl)-ethanone (248) (5.83 g, 25 mmol). The reaction solution turned from bright orange to deep red upon acetophenone addition and was heated to 60 C. for 1 hour. The mixture was allowed to cool for a couple of minutes and the product was precipitated out of solution by the slow addition of H2O (250 mL). After 1 h of stirring the product was collect by vacuum filtration using a buchner funnel, dried under a stream of air for 3 h, and triterated with a 1:1 MeOH/CH2Cl2 solution (200 mL) to yield 5.2 g (52%) of 251 as an orange solid. An additonal 3.77 g (39%) could be isolated by purifying the mother liquor using column chromatography (dry load, 100% CH2Cl2). 1H NMR (DMSO-d6) delta 8.68 (d, J=2.5 Hz, 1H), 8.6 (d, J=2.4 Hz, 1H), 8.05 (d, =8.6 Hz, 1H), 7.95 (d, J=2.0 Hz, 1H), 7.56 (dd, J=8.6, 2.0 Hz, 1H), 2.65 (s, 3H).

Reference： [1]Patent: US2005/250820,2005,A1 .Location in patent: Page/Page column 72

27
[ 99-54-7 ]
[ 5331-91-9 ]
[ 315227-54-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In propan-1-ol; water; at 100℃; for 72h;Heating / reflux;	To a solution of <strong>[5331-91-9]5-chloro-2-mercaptobenzothiazole</strong> (Acros) (2 g), KOH (630 mg) in water (8 mL) at 100 C. was added a solution of 3,4-dichloronitrobenzene (1.88 g) in n-propanol (24 mL). The mixture was heated at reflux for 72 hrs. After cooling, the solids were collected by filtration and rinsed with water. The solids were dried under vacuum to afford the nitro derivative 79.1 (2.25 g) as a yellow solid used directly in the next step. 1H NMR (DMSO) delta 8.54 (d, J=2.4 Hz, 1H), 8.26 (dd, J=8.6, 2.4 Hz, 1H), 8.123 (d, J=8.6 Hzl, 1H), 8.08 (d, J=1.9 Hz, 1H), 8.03 (d, J=8.7 Hz, 1H), 7.533 (dd, J=8.6, 2.1).

Reference： [1]Patent: US2005/250820,2005,A1 .Location in patent: Page/Page column 42

28
[ 1195931-64-6 ]
[ 5331-91-9 ]
[ 315227-75-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; In N,N-dimethyl-formamide; at 60℃; for 2h;	Sodium hydride (1 g, 60% in oil) was added to a solution of<strong>[5331-91-9]5-chloro-2-mercaptobenzothiazole</strong> (5.4 g) in DMF (50 mL). After gas evolution had subsided a solution of 2-chloro-5-nitro toluene in DMF was added and the mixture heated at 60 C. for 2 days. After cooling, the solution was filtered. The filtrate was diluted with water and extracted into ethyl ether. The organic layer was concentrated to a brown oil which was treated with hexane to form a solid precipitate which was collected by filtration as 84.1 (0.624 g). 1H NMR (DMSO) delta 8.372 (d, J=2.4 Hz, 1H), 8.171 (dd, J=8.8, 2.4 Hz, 1H), 8.027 (d, J=8.8 Hz, 1H), 8.003 (d, J=8 Hz, 1H), 7.988 (d, J=2 Hx, 1H), 7.454 (dd, J=8.4, 1.6 Hz, 1H), 2.553 (s, 3H).

Reference： [1]Patent: US2005/250820,2005,A1 .Location in patent: Page/Page column 46-47

29
[ 5331-91-9 ]
[ 259807-51-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 3927 - 3954

30
[ 5331-91-9 ]
1-[(5-chlorobenzothiazol-2-yl)sulfonyl]-4-[4-(4-pyridyl)benzoyl]piperazine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 3927 - 3954

31
[ 5331-91-9 ]
2-(5-chloro-benzothiazol-2-ylsulfanyl)-2-methyl-propionic acid [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 918 - 921

32
[ 5331-91-9 ]
[ 232262-76-9 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5567 - 5578

33
[ 5331-91-9 ]
6-amino-7-[4-(6-chloro-benzothiazol-2-yl)-piperazin-1-yl]-1-methyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5567 - 5578

34
[ 5331-91-9 ]
6-amino-7-[4-(6-chloro-benzothiazol-2-yl)-piperazin-1-yl]-1-methyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5567 - 5578

35
[ 5331-91-9 ]
7-[4-(6-chloro-benzothiazol-2-yl)-piperazin-1-yl]-1-methyl-6-nitro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5567 - 5578

36
[ 5331-91-9 ]
α-fluoro-2-(5-chlorobenzothiazolyl) propargyl sulfide [ No CAS ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 8817 - 8821

37
[ 5331-91-9 ]
(5-Chloro-benzothiazol-2-ylsulfanyl)-fluoro-acetonitrile [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 9173 - 9176

38
[ 5331-91-9 ]
1-(5-Chloro-benzothiazol-2-ylsulfanyl)-1-fluoro-propan-2-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 9173 - 9176

39
[ 5331-91-9 ]
(5-Chloro-benzothiazol-2-ylsulfanyl)-fluoro-acetic acid methyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 9173 - 9176

40
[ 5331-91-9 ]
(E)-3-[3-(5-Chloro-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxy-phenyl]-2-cyano-acrylamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 3556 - 3564

41
[ 5331-91-9 ]
(6R,7S)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-2-fluoro-ethoxyimino]-acetylamino}-3-(5-chloro-benzothiazol-2-ylsulfanyl)-8-oxo-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 1971 - 1976

42
[ 5331-91-9 ]
[ 92064-61-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 1629 - 1635

43
[ 5331-91-9 ]
[ 74396-27-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 129 - 136

44
[ 5331-91-9 ]
[ 74396-34-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 129 - 136

45
[ 5331-91-9 ]
[ 89938-44-3 ]

Reference： [1]Farmaco, Edizione Scientifica,1961,vol. 16,p. 795 - 816

46
[ 5331-91-9 ]
[ 91366-97-1 ]

Reference： [1]Farmaco, Edizione Scientifica,1961,vol. 16,p. 795 - 816

47
[ 5331-91-9 ]
[ 90273-01-1 ]

Reference： [1]Farmaco, Edizione Scientifica,1961,vol. 16,p. 795 - 816

48
3,5-dichlorobenzothiazole [ No CAS ]
[ 52728-54-8 ]
[ 5331-91-9 ]
[ 2941-48-2 ]

Yield	Reaction Conditions	Operation in experiment
	In sulfuryl dichloride; ethanol;	Stage a/ 2,5-dichlorobenzothiazole 9.15 g of 5-chloro-2-mercaptobenzothiazole are reacted in 50 ml of sulfuryl chloride at ambient temperature for 1 hour 30 minutes. After hydrolysis, extraction of the aqueous phase with dichloromethane and customary treatment of the organic phase, 8.3 g of the expected product are obtained. Yield: 90% Melting point: 63-64 C. Stage b/ 2-[(3-dimethylaminopropyl)amino]-5-chlorobenzothiazole Compound obtained in accordance with the procedure described in Example 11 using 3,5-dichlorobenzothiazole and N,N-dimethylaminopropylamine. Yield: 70% Stage c/ 2-(3-dimethylammoniopropylamino)-5-chlorobenzothiazoliumdichloride The compound obtained in stage b/ is taken up in ethanol. The hydrochloride is formed by the addition of a saturated solution of hydrochloric acid in ethanol.

Reference： [1]Patent: US5550143,1996,A

49
[ 3034-48-8 ]
[ 5331-91-9 ]
[ 263015-66-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 2712 - 2717

50
[ 138286-76-7 ]
[ 5331-91-9 ]
[ 1192215-07-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium; In ethanol;Inert atmosphere; Reflux;	General procedure: The heterocyclic thiol (1a-g) (3.0 mmol) and ethyl 2-bromoalkanoate (3.0 mmol), both dissolved in absolute EtOH (10 mL), were added to a solution of sodium (69.0 mg, 3.0 mmol) in absolute EtOH (10 mL), under nitrogen atmosphere. After stirring for 2-5 h at reflux, the solvent was removed under reduced pressure. The residue was poured into water (20 mL) and extracted with diethyl ether (3 × 20 mL). The organic layer was dried over Na2SO4 and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (eluent cyclohexane/ethyl acetate 95:5) to give 2a-g ester.

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 6224 - 6232
[2]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4869 - 4872

51
[ 4225-92-7 ]
[ 5331-91-9 ]
C₁₈H₁₆ClNOS₂ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2010,vol. 16,p. 3783 - 3790

52
[ 51012-64-7 ]
[ 5331-91-9 ]
C₁₆H₁₂ClNOS₂ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2010,vol. 16,p. 3783 - 3790

53
[ 699-73-0 ]
[ 5331-91-9 ]
(R)-3-((5-chlorobenzo[d]thiazol-2-yl)thio)-2-phenylpropane-1,2-diol [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 6685 - 6688
Angew. Chem.,2013,vol. 125,p. 6817 - 6820,4

54
[ 54512-75-3 ]
[ 5331-91-9 ]
2-[(5-chloropentyl)thio]-5-chlorobenzothiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%		General procedure: Intermediates 19-26 were prepared following literature procedures, with slight modifications [50]. A solution of 10-14 (6.6mmol) in acetone (20mL) was mixed with K2CO3 (10mmol) and stirred at room temperature for 10min. After addition of the appropriate 1-bromo-omega-chloroalkane or 1,omega-dibromoalkane (7.3mmol), the mixture was stirred for further 24h. Inorganic materials was removed by filtration, then the solvent was removed in vacuum to obtain a residue which was used without any further purification for the next step. For analytical purpose, crude 23-26 were purified by flash chromatography or by recrystallization.

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 96,p. 162 - 172

55
[ 111128-12-2 ]
[ 5331-91-9 ]
2-(4-(((5-chlorobenzo[d]thiazol-2-yl)thio)methyl)phenyl)propanoic acid [ No CAS ]

Reference： [1]Journal of Enzyme Inhibition and Medicinal Chemistry,2017,vol. 32,p. 732 - 745

56
[ 2786-51-8 ]
[ 5331-91-9 ]

Yield	Reaction Conditions	Operation in experiment
74%	With 1.3-propanedithiol; dimethyl sulfoxide; potassium hydroxide; at 130℃; for 12h;Inert atmosphere;	General procedure: To a solution of benzothiazoles or benzoxazoles (1, 1 mmol) in DMSO (3 mL), was added KOH (280 mg, 5 equiv) and 1,3-propanedithiol (207 muL, 2 mmol). The reaction mixture was heated under argon at 130 C for 12 h. After cooling to room temperature, water (10 mL) was added. The pH of the reaction mixture was adjusted to 3-4 using 5% HCl. The resulting mixture was extracted with ethyl acetate (15 mL ×2). The organic layer was washed with water and brine, dried over anhydrous MgSO4 and concentrated using rotary evaporator. The crude product was purified by silica gel column chromatography using ethyl acetate/n-hexane as eluent to afford the corresponding heteroaryl thiols 3.
52.6%	With 1.3-propanedithiol; potassium hydroxide; In dimethyl sulfoxide; at 130℃; for 12h;Inert atmosphere; Sealed tube;	169.63 mg (1.0 mmol) of <strong>[2786-51-8]5-chlorobenzothiazole</strong> and 325 muL (3.0 mmol) of 1,3-propanedithiol, 280.55 mg (5.0 mmol) of potassium hydroxide, and 3 mL of DMSO were placed in a reaction equipped with a magnetic stir bar. The tube was sealed with argon, heated and stirred, and reacted in an oil bath at 130 C for 12 hours. After the reaction is completed, the reaction solution is transferred to a separating funnel with water washing, an appropriate amount of dilute hydrochloric acid is added, the aqueous phase is adjusted to pH 1-3, and the organic phase is extracted with ethyl acetate, and the upper organic phase is transferred with anhydrous magnesium sulfate. dry. The mixture was subjected to rotary distillation under reduced pressure and subjected to column chromatography to give a red brown solid product of 106.1 mg, yield 52.6%.

Reference： [1]Beilstein Journal of Organic Chemistry,2019,vol. 15,p. 279 - 284
[2]Patent: CN108530374,2018,A .Location in patent: Paragraph 0026; 0027

57
[ 26487-67-2 ]
[ 5331-91-9 ]
5-chloro-2-[[2-(hexahydro-1H-azepin-1-yl)ethy]thio]benzothiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 3h;	General procedure: Commercially available 5-chloro benzoxazoles or benzothiazoles(5 mmol) and K2CO3 (15 mmol) were added to 50 mL of DMF.The mixture was heated at 60 C and <strong>[26487-67-2]1-(2-chloroethyl)hexahydro-1H-azepine hydrochloride</strong> (6.5 mmol) was added. The mixture was maintained at 60 C under stirring for 3 h, then was cooled to room temperature, poured into water, and extracted with diethyl ether(3 50 mL). The organic layer was washed with brine, dried overan hydrous Na2SO4 and evaporated under reduced pressure to give are sidue, which was purified by flash column chromatography oversilica gel using ethyl acetate/methanol 8:2 v/v as eluent. Immediately after solvent evaporation, free bases were converted into hydrochlorides by dissolving the corresponding amine in diethyl ether and treating with a 1.25MHCl ethanol solution (pH 1e2). The precipitate was filtered off, washed with diethyl ether, and dried under nitrogen. The following compounds were obtained using this procedure:

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 226 - 235

58
[ 5331-91-9 ]
[ 20358-00-3 ]

Reference： [1]International Journal of Molecular Sciences,2020,vol. 21

Related Products

Historical Records

Related Functional Groups of
[ 5331-91-9 ]

Chlorides

[ 1849-73-6 ]

7-Chlorobenzo[d]thiazole-2(3H)-thione

Similarity: 0.93

[ 107623-18-7 ]

4-Chloro-N-(((4-chlorophenyl)thio)methyl)aniline

Similarity: 0.73

[ 20600-44-6 ]

5-Chlorobenzo[d]thiazol-2(3H)-one

Similarity: 0.70

Amides

[ 1849-73-6 ]

7-Chlorobenzo[d]thiazole-2(3H)-thione

Similarity: 0.93

[ 298687-01-1 ]

5-(Dimethylamino)benzo[d]thiazole-2(3H)-thione

Similarity: 0.84

[ 2254-94-6 ]

3-Methylbenzo[d]thiazole-2(3H)-thione

Similarity: 0.84

[ 17931-26-9 ]

Naphtho[2,1-d]thiazole-2(3H)-thione

Similarity: 0.83

[ 2268-77-1 ]

4-Methylbenzo[d]thiazole-2(3H)-thione

Similarity: 0.78

Related Parent Nucleus of
[ 5331-91-9 ]

Benzothiazoles

[ 1849-73-6 ]

7-Chlorobenzo[d]thiazole-2(3H)-thione

Similarity: 0.93

[ 298687-01-1 ]

5-(Dimethylamino)benzo[d]thiazole-2(3H)-thione

Similarity: 0.84

[ 2254-94-6 ]

3-Methylbenzo[d]thiazole-2(3H)-thione

Similarity: 0.84

[ 2268-77-1 ]

4-Methylbenzo[d]thiazole-2(3H)-thione

Similarity: 0.78

[ 89677-89-4 ]

5-Hydroxybenzo[d]thiazole-2(3H)-thione

Similarity: 0.78

Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 5331-91-9 ]

Quality Control of [ 5331-91-9 ]

Related Doc. of [ 5331-91-9 ]

Product Details of [ 5331-91-9 ]

Calculated chemistry of [ 5331-91-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 5331-91-9 ]

Application In Synthesis of [ 5331-91-9 ]

[ 5331-91-9 ] Synthesis Path-Upstream 1~5

[ 5331-91-9 ] Synthesis Path-Downstream 1~58

Related Functional Groups of [ 5331-91-9 ]

Chlorides

Amides

Related Parent Nucleus of [ 5331-91-9 ]

Benzothiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 5331-91-9 ]

Related Parent Nucleus of
[ 5331-91-9 ]