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[ CAS No. 1004-00-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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Chemical Structure| 1004-00-8

Chemical Structure| 1004-00-8

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Quality Control of [ 1004-00-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1004-00-8 ]

Product Citations

Product Details of [ 1004-00-8 ]

CAS No. :	1004-00-8	MDL No. :	MFCD00792528
Formula :	C₆H₆ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGIRMPARLVGMPX-UHFFFAOYSA-N
M.W :	159.64	Pubchem ID :	12000
Synonyms :

Safety of [ 1004-00-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1004-00-8 ]

* 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 [ 1004-00-8 ]
Downstream synthetic route of [ 1004-00-8 ]

[ 1004-00-8 ] Synthesis Path-Upstream 1~1

1
[ 1004-00-8 ]
[ 2941-48-2 ]

Reference： [1] Patent: WO2014/176258, 2014, A1,

[ 1004-00-8 ] Synthesis Path-Downstream 1~3

1
[ 50995-48-7 ]
[ 1004-00-8 ]
[ 139331-29-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 2888 - 2895

2
[ 53911-68-5 ]
[ 1004-00-8 ]
[ 1221962-69-1 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 20℃;	A mixture of <strong>[53911-68-5]3-(4-chlorophenyl)glutaric anhydride</strong> (0.5 g) and commercial 2-amino- 4-chlorothiophenol (0.37 g) is dissolved in boiling dichloromethane (3 ml). The solution is stirred overnight at rt. The precipitate is isolated by suction filtration, washed with dichloromethane, and dried in vacuo. The crude product is recrystallised from acetone to give 0.3 g of 4-(5-chloro-2-benzothiazolyl)-3-(4- chlorophenyl)butanoic acid as colourless crystals.1H-NMR (500 MHz, DMSOd6): delta (ppm) = 2.08 (S, 3H), 2.65 (dd, J = 16.0, 8.6 Hz,IH), 2.79 (dd, J = 16.0, 6.2 Hz, IH), 3.45 (dd, J = 14.8, 9.3 Hz, IH), 3.53 (dd, J = 14.8, 5.9 Hz, IH), 3.63 (m, IH), 7.29 (d, J = 8.7 Hz, 2H), 7.33 (d, J = 8.7 Hz, 2H),7.42 (dd, J = 8.6, 2.0 Hz, IH), 7.99 (d, J = 2.0 Hz, IH), 8.02 (d, J = 8.6 Hz, IH),12.17 (br s, IH).13C-NMR and DEPT (125 MHz, DMSOd6) : delta (ppm) = 39.27 (CH2), 40.02 (CH2),41.17 (CH), 121.59 (CH), 123.42 (CH), 124.84 (CH), 128.11 (2 CH), 129.54 (2 CH), 130.70 (C), 131.12 (C), 133.35 (C), 141.45 (C), 153.38 (C), 171.82 (C),172.42 (CO).MS ( + ESI): m/z = 366 (M + H).
	In dichloromethane; at 20℃;	A mixture of <strong>[53911-68-5]3-(4-chlorophenyl)glutaric anhydride</strong> (0.5 g) and commercial 2-amino-4-chlorothiophenol (0.37 g) is dissolved in boiling dichloromethane (3 ml). The solution is stirred overnight at rt. The precipitate is isolated by suction filtration, washed with dichloromethane, and dried in vacuo. The crude product is recrystallised from acetone to give 0.3 g of 4-(5-chloro-2-benzothiazolyl)-3-(4-chlorophenyl)butanoic acid as colourless crystals.1H-NMR (500 MHz, DMSO-d6): delta (ppm)=2.08 (s, 3H), 2.65 (dd, J=16.0, 8.6 Hz, 1H), 2.79 (dd, J=16.0, 6.2 Hz, 1H), 3.45 (dd, J=14.8, 9.3 Hz, 1H), 3.53 (dd, J=14.8, 5.9 Hz, 1H), 3.63 (m, 1H), 7.29 (d, J=8.7 Hz, 2H), 7.33 (d, J=8.7 Hz, 2H), 7.42 (dd, J=8.6, 2.0 Hz, 1H), 7.99 (d, J=2.0 Hz, 1H), 8.02 (d, J=8.6 Hz, 1H), 12.17 (br s, 1H).13C-NMR and DEPT (125 MHz, DMSO-d6): delta (ppm)=39.27 (CH2), 40.02 (CH2), 41.17 (CH), 121.59 (CH), 123.42 (CH), 124.84 (CH), 128.11 (2CH), 129.54 (2CH), 130.70 (C), 131.12 (C), 133.35 (C), 141.45 (C), 153.38 (C), 171.82 (C), 172.42 (CO). MS (+ESI): m/z=366 (M+H).

Reference： [1]Patent: WO2010/43711,2010,A1 .Location in patent: Page/Page column 93
[2]Patent: US2012/46307,2012,A1 .Location in patent: Page/Page column 45

3
[ 1753-75-9 ]
[ 1004-00-8 ]
C₁₂H₈ClN₃S₂ [ No CAS ]

Reference： [1]Applied Organometallic Chemistry,2020

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reimer-Tiemann Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H400	Very toxic to aquatic life
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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

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