[ CAS No. 132787-93-0 ] {[proInfo.proName]}

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Quality Control of [ 132787-93-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 132787-93-0 ]

CAS No. :	132787-93-0	MDL No. :	MFCD00178514
Formula :	C₁₁H₁₁ClO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	242.72	Pubchem ID :	-
Synonyms :

Safety of [ 132787-93-0 ]

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Application In Synthesis of [ 132787-93-0 ]

* 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.

Downstream synthetic route of [ 132787-93-0 ]

[ 132787-93-0 ] Synthesis Path-Downstream 1~7

1
[ 1142-19-4 ]
[ 123-54-6 ]
[ 132787-93-0 ]

Yield	Reaction Conditions	Operation in experiment
95%	With dipotassium peroxodisulfate; iodine In neat (no solvent) at 20℃; for 48h;
91%	With tetrachloromethane; sodium hydroxide In water; N,N-dimethyl-formamide

Reference： [1]Liu, Yi-Wei; Badsara, Satpal Singh; Liu, Yi-Chen; Lee, Chin-Fa [RSC Advances, 2015, vol. 5, # 55, p. 44299 - 44305]
[2]Wenschuh, Eberhard; Hesselbarth, Frank [Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 59, # 1-4, p. 133 - 136]

2
[ 123-54-6 ]
[ 132787-93-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium ethanolate

Reference： [1]Brooker; Smiles [Journal of the Chemical Society, 1926, p. 1727]

3
[ 132787-93-0 ]
[ 374081-18-2 ]

Yield	Reaction Conditions	Operation in experiment
0.056 g (8%)	In propan-1-ol	12.4 Step 4) Preparation of Compound 141. Step 4) Preparation of Compound 141. A stirred suspension of the product of step 3 (0.333 g, 1.77 mmol) and 3-(4-chloro-phenylsulfanyl)-pentane-2,4-dione (0.473 g, 1.95 mmol) in n-propanol was heated at 95° C. overnight. The reaction solution was concentrated directly onto silica and flash chromatographed (methylene chloride/methanol) to afford a dirty yellow solid. This material was further purified by trituration with diethyl ether to afford 0.056 g (8%) of product as a white solid: 1H NMR (DMSO-d6) δ 9.44 (s, 1H), 8.94-8.77 (m, 1H), 8.68-8.43 (m, 1H), 8.18-7.96 (m, 1H), 7.77-7.57 (m, 1H), 7.45-7.24 (m, 2H), 7.20-6.98 (m, 2H), 2.83 (s, 3H), 2.20 (s, 3H) ppm.

Reference： [1]Current Patent Assignee: SANOFI - US2002/119988, 2002, A1

4
[ 132787-93-0 ]
[ 390355-13-2 ]

Yield	Reaction Conditions	Operation in experiment
		14 2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethanol EXAMPLE 14 2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethanol The title compound was prepared by a similar method to that of Example 13 using 3-(4-chlorophenylthio)pentane-2,4-dione except that the crude product was purified by recrystallisation from diisopropylether (ca. 25 ml) to give pale yellow crystals, m.p. 88.9-90.3° C. 1H-NMR 300 MHz, CDCl3): δ=2.20 (s, 3H), 2.29 (s, 3H), 4.04 (t, 2H), 4.12 (t, 2H), 6.90 (d, 2H), 7.18 (d, 2H).

Reference： [1]Current Patent Assignee: PFIZER INC - US2002/32184, 2002, A1

5
[ 16026-77-0 ]
[ 132787-93-0 ]
[ 932707-19-2 ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; at 140℃; for 6 - 10h;Product distribution / selectivity;	A mixture of <strong>[16026-77-0]3-amino-4-chlorophenol</strong> (0.36 g), 3-(4-chlorophenylsulfanyl)pentane-2,4- dione (0.61 g) and p-toluenesulfonic acid monohydrate (0.040 g) was heated at 140 0C for 10 hours. The mixture was cooled to room temperature and purified by column chromatography on silica gel, eluting with a mixture of dichloromethane and ethyl acetate (1 :0 to 0:1 by volume) to afford title compound as a brown oil, 0.050 g.MS: ESI (-ve) (Method B): 348 (M-H)", Retention time 4.4 min.; Preparation 12a: 8-chloro-3-(4-chlorophenylsulfanyl)-2,4-dimethylquinolin-5-olA mixture of <strong>[16026-77-0]3-amino-4-chlorophenol</strong> (5.0 g), 3-(4-chlorophenylsulfanyl)pentane-2,4- dione (8.4 g), p-toluenesulfonic acid monohydrate (12 g) was heated at 1400C for 6 hours. The mixture was cooled to room temperature and purified by column chromatography on silica gel, eluting with a mixture of dichloromethane and ethyl acetate (1 :0 to 1 :1 by volume) to afford title compound as a brown solid, 1.3 g.MS: ESI (+ve) (Method B): 350 (M+H)+, Retention time 4.4 min.
	With toluene-4-sulfonic acid; In toluene; for 48h;Heating / reflux;Product distribution / selectivity;	A mixture of <strong>[16026-77-0]3-amino-4-chlorophenol</strong> (5.0 g), 3-(4-chlorophenylsulfanyl)pentane-2,4- dione (8.4 g), p-toluenesulfonic acid monohydrate (3.20 g) and toluene (150 mL) was heated at reflux for 2 days. The mixture was cooled to room temperature and the solvent removed under reduced pressure. The residue was dissolved in ethyl acetate, washed with water and saturated aqueous sodium chloride solution and dried over magnesium sulfate. The solvent was removed under reduced pressure and purification of the residue by column chromatography on silica gel, eluting with a mixture of dichloromethane and cyclohexane (1:9 by volume) gave title compound as a pale yellow solid, 0.99 g.1H NMR (DMSO-dbeta): delta 2.70 (s, 3H), 3.05 (s, 3H), 6.95 (d, J = 8.4 Hz, 1 H), 7.00 (d, J = 8.4 Hz, 2H), 7.35 (d, J = 8.4 Hz, 2H), 7.75 (d, J = 8.4 Hz, 1 H). MS: ESI (+ve) (Method B): 350 (M+H)+, Retention time 4.5 min.

Reference： [1]Patent: WO2007/36743,2007,A2 .Location in patent: Page/Page column 32; 38
[2]Patent: WO2007/36743,2007,A2 .Location in patent: Page/Page column 50

6
[ 1694-29-7 ]
[ 106-54-7 ]
[ 132787-93-0 ]

Yield	Reaction Conditions	Operation in experiment
	With piperidine In neat (no solvent) at 20℃; Milling; Green chemistry;

Reference： [1]Saeed, Aamer; Channar, Pervaiz Ali [Journal of Heterocyclic Chemistry, 2017, vol. 54, # 1, p. 780 - 783]

7
[ 132787-93-0 ]
[ 301858-86-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine hydrate In neat (no solvent) at 20℃; for 0.166667h; Milling; Green chemistry;

Reference： [1]Saeed, Aamer; Channar, Pervaiz Ali [Journal of Heterocyclic Chemistry, 2017, vol. 54, # 1, p. 780 - 783]

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Precautionary Statements-General
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P101	If medical advice is needed,have product container or label at hand.
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Code	Phrase
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P321
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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P401
P402	Store in a dry place.
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P413
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P402 + P404	Store in a dry place. Store in a closed container.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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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
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H319	Causes serious eye irritation
H320	Causes eye irritation
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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. 132787-93-0 ] {[proInfo.proName]}

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[ 132787-93-0 ] Synthesis Path-Downstream 1~7

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