[ CAS No. 91358-96-2 ] {[proInfo.proName]}

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Quality Control of [ 91358-96-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 91358-96-2 ]

Product Details of [ 91358-96-2 ]

CAS No. :	91358-96-2	MDL No. :	MFCD00127921
Formula :	C₇H₆OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	138.19	Pubchem ID :	-
Synonyms :

Safety of [ 91358-96-2 ]

Signal Word:		Class:
Precautionary Statements:		UN#:
Hazard Statements:		Packing Group:

Application In Synthesis of [ 91358-96-2 ]

* 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 [ 91358-96-2 ]
Downstream synthetic route of [ 91358-96-2 ]

[ 91358-96-2 ] Synthesis Path-Upstream 1~2

1
[ 91358-96-2 ]
[ 77-78-1 ]
[ 3446-89-7 ]

Reference： [1] Chemische Berichte, 1912, vol. 45, p. 2087

2
[ 91358-96-2 ]
[ 127-65-1 ]
[ 85822-16-8 ]

Reference： [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 3051 - 3057

[ 91358-96-2 ] Synthesis Path-Downstream 1~5

1
[ 91358-96-2 ]
[ 100538-31-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With hydrogen bromide; dimethyl sulfoxide In chloroform at 20℃; for 8h; Inert atmosphere; Schlenk technique;	General procedure for the synthesis of symmetrical disulfides: General procedure: A mixture of thiols(1.0 mmol) and HX (0.2 mmol) in DMSO-CHCl3 (5 mL, 1:1, v/v) was stirred atroom temperature for respective time (Table 3). After the completion of thereaction, as monitored by TLC, the reaction mixture was diluted with 10 mL ofwater and extracted with CHCl3 (3 15 mL). The combined organic layerswere washed with brine (2 10 mL), dried over anhydrous Na2SO4, andevaporated in a rotary evaporator under reduced pressure. A reasonably pureproduct obtained was further purified by recrystallization using hexane-CHCl3mixture. The purity of the compound was confirmed by melting point andNMR measurements.
75%	With potassium triiodide In chloroform
	With potassium hexacyanoferrate(III)

With iodine; potassium iodide

Reference： [1]Natarajan, Palani; Sharma, Himani; Kaur, Mandeep; Sharma, Pooja [Tetrahedron Letters, 2015, vol. 56, # 41, p. 5578 - 5582]
[2]Young, Robert Norman; Gauthier, Jacques Yves; Coombs, William [Tetrahedron Letters, 1984, vol. 25, # 17, p. 1753 - 1756]
[3]Friedlaender; Lenk [Chemische Berichte, 1912, vol. 45, p. 2087]
[4]Sudharsanam, Ramanathan; Chandrasekaran, Srinivasan; Das, Puspendu Kumar [Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 2002, vol. 41, # 9, p. 1763 - 1766]

2
[ 6271-78-9 ]
[ 91358-96-2 ]
[ 866114-15-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 70℃;	Combine 4-mercapto-benzaldehyde (0.45g, 3. 3mmol), 6-chloro-nicotinamide (0.52g, 3. 3mmol), potassium carbonate (0.7g, 5. 1mmol), and dimehtylformamide (l5mL) then heat at 70C overnight. Cool to room temperature, pour into water, and then extract with dichloromethane (3x75mL). The combined dichloromethane extracts were dried over sodium chloride/magnesium sulfate, filtered, and concentrated on a rotary evaporator to yield the crude product (lg). The crude product was purified by flash column chromatography on silica gel eluting with 10% aqueous ammonium hydroxide in ethanol and chloroform to yield 6-(4-formyl-phenylsulfanyl)-nicotinamide (120mg). lH NMR (DMSO-D6,300. 00 MHz): 10.08 (s, 1H), 8.91 (dd, 1H, J=2. 3,0. 7 Hz), 8. 18-8. 12 (m, 2H), 8.03-7. 98 (m, 2H), 7.83-7. 78 (m, 2H), 7.61 (s, 1H), 7.34 (dd, 1H, J=8. 4,0. 8 Hz).

Reference： [1]Patent: WO2005/92836,2005,A1 .Location in patent: Page/Page column 18; 37-38

3
[ 91358-96-2 ]
[ 53339-53-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; water In acetonitrile

Reference： [1]Pratihar, Sanjay [Organic and Biomolecular Chemistry, 2014, vol. 12, # 30, p. 5781 - 5788]

4
[ 91358-96-2 ]
[ 127-65-1 ]
N-chloro-N-(4-methylbenzenesulfonyl)-4-formylbenzenesulfinamide [ No CAS ]
[ 85822-16-8 ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 3051 - 3057

5
[ 43056-63-9 ]
[ 91358-96-2 ]
C₁₅H₁₉N₃O₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol at 20℃;	1 Example 1 Synthesis of furanptanone metabolites hapten and green malachite green hapten Furotanone metabolite hapten AMOZMB was synthesized by dissolving 140 mg of 4-mercaptobenzaldehyde and 225 mg of AMOZ in 20 mL of anhydrous methanol and 5 mL of anhydrous methanol, respectively, and the methanol solution of AMOZ was slowly added dropwise during the stirring to a solution of 4-mercaptobenzaldehyde in methanol, and the mixture was stirred overnight at room temperature. After completion of the reaction, the reaction mixture was filtered, washed twice with distilled water and anhydrous methanol, and dried to obtain the product AMOZMB

Reference： [1]Current Patent Assignee: SOUTH CHINA AGRICULTURAL UNIVERSITY - CN105801512, 2016, A Location in patent: Paragraph 0057; 0058; 0059

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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
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P211	Do not spray on an open flame or other ignition source.
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Response
Code	Phrase
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P321
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P330	Rinse mouth.
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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.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P372	Explosion risk in case of fire.
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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.
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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.
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P401
P402	Store in a dry place.
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P411
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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.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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Physical hazards
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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
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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
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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. 91358-96-2 ] {[proInfo.proName]}

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[ 91358-96-2 ] Synthesis Path-Upstream 1~2

[ 91358-96-2 ] Synthesis Path-Downstream 1~5

Precautionary Statements-General

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