[ CAS No. 333-20-0 ] {[proInfo.proName]}

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Quality Control of [ 333-20-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 333-20-0 ]

SDS Specification

Alternatived Products of [ 333-20-0 ]

Product Details of [ 333-20-0 ]

CAS No. :	333-20-0	MDL No. :	MFCD00011413
Formula :	CKNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNNZYHKDIALBAK-UHFFFAOYSA-M
M.W :	97.18	Pubchem ID :	516872
Synonyms :

Safety of [ 333-20-0 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P310-P304+P340+P312-P305+P351+P338+P310-P501	UN#:	3261
Hazard Statements:	H302-H312-H332-H318-H401-H412	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 333-20-0 ]

* 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.

Upstream synthesis route of [ 333-20-0 ]
Downstream synthetic route of [ 333-20-0 ]

[ 333-20-0 ] Synthesis Path-Upstream 1~4

1
[ 333-20-0 ]
[ 150-13-0 ]
[ 93-85-6 ]

Reference： [1] Synlett, 2012, vol. 23, # 15, p. 2219 - 2222
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1991, vol. 30, # 5, p. 494 - 498
[3] Patent: WO2010/62171, 2010, A2, . Location in patent: Page/Page column 156
[4] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 23, p. 5561 - 5565
[5] Patent: KR2018/81285, 2018, A, . Location in patent: Paragraph 0132; 0144-0147

2
[ 333-20-0 ]
[ 95-76-1 ]
[ 24072-75-1 ]

Yield	Reaction Conditions	Operation in experiment
19%	at 0 - 15℃; for 16 h;	j00320j To a mixture of 3,4-dichloroaniline (10 g, 62 mmol) and potassium thiocyanate (48 g, 0.49 mol) in acetic acid (160 mL) at 0 °C was added slowly with constant stirring a solution of liquidbromine (31 g, 0.19 mol) in acetic acid (160 mL). The temperature was maintained at 0 °C throughout the addition. The solution was stirred for 2 hours at 0°C and 14 hours at 15 °C, then diluted with water (100 mL), adjusted to pH 78 with ammonium hydroxide and extracted with ethyl acetate (3 x 50 mL). The combined organic layers were washed with brine (3 x 300 mL) and concentrated in vacuo. The residue was purified by prep-HPLC [Instmment: GX-B; Column: GEMNI 250 x 50 mm, particle size: 10 .im; Mobile phase: 25-50percent acetonitrile in H20 (add 0.1percent TFA, v/v)j to give compound B- 24 (2.6 g, 19percent yield) as a white solid. LCMS (J): tR=0.694 mi (ES) m/z (M+H)219.0. ‘H-NMR (CD3OD, 400 MHz): 7.89 (s, 1H), 7.55 (s, 1H).

Reference： [1] Patent: WO2017/69980, 2017, A1, . Location in patent: Paragraph 00319; 00320
[2] Bioorganic Chemistry, 2016, vol. 67, p. 130 - 138

3
[ 333-20-0 ]
[ 95-76-1 ]
[ 24072-75-1 ]
[ 25150-27-0 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1971, vol. 8, p. 309 - 310

4
[ 1824-81-3 ]
[ 333-20-0 ]
[ 98-88-4 ]
[ 96938-51-1 ]

Reference： [1] Dalton Transactions, 2014, vol. 43, # 21, p. 7945 - 7957

[ 333-20-0 ] Synthesis Path-Downstream 1~8

1
[ 407-97-6 ]
[ 333-20-0 ]
[ 661-18-7 ]

Reference： [1]Journal of the American Chemical Society,1956,vol. 78,p. 3843,3845
[2]Journal of the American Chemical Society,1956,vol. 78,p. 3843,3845

2
[ 2307-69-9 ]
[ 333-20-0 ]
[ 2253-73-8 ]

Reference： [1]Canadian Journal of Chemistry,1975,vol. 53,p. 907 - 912

3
[ 608-32-2 ]
[ 333-20-0 ]
[ 137697-81-5 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 350 - 361

4
[ 129-00-0 ]
nickel(II) chloride hexahydrate [ No CAS ]
[ 333-20-0 ]
[ 4385-76-6 ]
[Ni(SCN)2(4-(4-pyridyl)benzoic acid)2]*(pyrene) [ No CAS ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 9233 - 9244

5
[ 333-20-0 ]
[ 66491-03-0 ]
[ 1365762-66-8 ]

Yield	Reaction Conditions	Operation in experiment
58.33%	With bromine; acetic acid; at -10 - 20℃;	Preparation of Intermediate 2-amino-7,8-dihydrothiazolo[4,5-h]isoquinolin-9(6H)-one (I-66b) Potassium thiocyanate (8.62 g, 0.088 mol) was added to a stirred solution of <strong>[66491-03-0]7-amino-3,4-dihydroisoquinolin-1(2H)-one</strong> (I-66a: 1.8 g, 0.01 mol) in acetic acid (60 mL) at -10 C. and this was followed by the addition of bromine (5.33 g, 0.033 mol). The resulting reaction mass was stirred at -10 C. for 3 hours and further at room temperature overnight. The reaction was monitored by TLC (100% ethyl acetate). The reaction mass was diluted with ice water and filtered. The resulting mixture was basified at 0 C. using KOH solution to pH 10 and extracted using ethyl acetate. The organic layer was concentrated under reduced pressure to afford the crude product. Purification by column chromatography on silica gel (20% ethyl acetate in hexane) afforded 1.4 g of the product (58.33% yield). 1H NMR (300 MHz, DMSO): delta 8.04 (s, 1H), 7.4 (t, 3H), 7.14 (d, 1H), 3.46-3.3 (m, 2H), 2.9 (t, 2H). LCMS: 94.14%, m/z=294.3 (M+1)
		(I-66b) Potassium thiocyanate (8.62g, 0.088mol) was added to a stirred solution of 7- amino-3,4-dihydroisoquinolin-l(2H)-one (I-66a: 1.8g, 0.01 mol) in acetic acid (60mL) at -10C and this was followed by the addition of bromine (5.33g, 0.033mol). The resulting reaction mass was stirred at -10C for 3 hours and further at roomtemperature overnight. The reaction was monitored by TLC (100% ethyl acetate). The reaction mass was diluted with ice water and filtered. The resulting mixture was basified at 0C using KOH solution to pH 10 and extracted using ethyl acetate. The organic layer was concentrated under reduced pressure to afford the crude product. Purification by column chromatography on silica gel (20% ethyl acetate in hexane) afforded 1.4g of the product (58.33% yield).1H NMR (300 MHz, DMSO): delta 8.04 (s, 1H), 7.4 (t, 3H), 7.14 (d, 1H), 3.46- 3.3(m, 2H), 2.9 (t, 2H). LCMS: 94.14%, m/z = 294.3 (M+l)

Reference： [1]Patent: US2014/45872,2014,A1 .Location in patent: Paragraph 0994
[2]Patent: WO2012/35078,2012,A1 .Location in patent: Page/Page column 161

6
[ 6086-21-1 ]
ferrous(II) sulfate heptahydrate [ No CAS ]
[ 333-20-0 ]
[ 1393745-57-7 ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,2012,vol. 638,p. 925 - 934

7
[ 333-20-0 ]
[ 62830-55-1 ]
[ 96-22-0 ]
5,5-diethyl-2-(4-iodophenyl)-1,2,4-triazolidine-3-thione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	With hydrogenchloride; In water; at 20℃; for 16h;Darkness;	To a solution ofhydrochloric acid(12 mL, 0.25 M, 3 mmol) was added potassium thiocyanate (0.291 g, 3 mmol) and 4-iodophenylhydrazine (3 mmol). 3-pentanone (3 mmol) was added to the solution dropwise. The reaction was allowed to stir in the dark for 16 hours at room temperature. The precipitate thatformed was filtered using vacuum filtration and washed with water four times. The precipitatewas then recrystallized with methanol yield 5,5-diethyl-2-(4-iodophenyl)-1,2,4-triazolidine-3-thione as a white-orange solid (m.p = 161 °e, 43percent). 1H (400 MHz, DMSO-d6) 8 9.43 (s, 1H), 7.91(d, J=8.8, 2H), 7.67 (d, J=8.8, 2H), 6.57 (s, 1H), 1.62-1.57 (m, 4H), 0.879 (t, J=7.2, 3H) ppm; Be NMR (100 MHz, DMSO-d6) 8 175.6, 140.0, 136.5, 122.7, 87.6, 79.0, 29.1, 7.6 ppm; IR Vmax (em·1) 3180, 2970, 1498, 1376, 815; HRMS (ESI) calcd for e12H16IN3S [M+Ht 362.01824, found362.01763.

Reference： [1]Patent: WO2018/35291,2018,A1 .Location in patent: Page/Page column 34; 54

8
[ 333-20-0 ]
[ 4876-10-2 ]
C₁₁H₈N₂OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetone; at 20℃;	General procedure: 4-(bromomethyl)-2H-chromen-2-one [24]/4-(bromomethyl)- quinolin-2(1H)-one [25] 1(0.01 mol equiv) was taken in 20 mL of acetone in a round-bottom flask. To this, potassiumthiocyanate (0.012 mol equiv) was added with stirring, which was continued for 12?14 h (reaction was monitored by TLC). The reaction mixture was then poured into ice-coldwater. Separated solid was filtered, dried and used in the next step.

Reference： [1]Journal of Sulfur Chemistry,2018

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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
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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.
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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.
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P401
P402	Store in a dry place.
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P413
P420	Store away from other materials.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
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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
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H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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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
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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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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H331	Toxic if inhaled
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H361d	Suspected of damaging the unborn child
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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. 333-20-0 ] {[proInfo.proName]}

Quality Control of [ 333-20-0 ]

Related Doc. of [ 333-20-0 ]

Product Details of [ 333-20-0 ]

Safety of [ 333-20-0 ]

Application In Synthesis of [ 333-20-0 ]

[ 333-20-0 ] Synthesis Path-Upstream 1~4

[ 333-20-0 ] Synthesis Path-Downstream 1~8

Precautionary Statements-General

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