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[ CAS No. 1850312-96-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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Quality Control of [ 1850312-96-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1850312-96-7 ]

Product Details of [ 1850312-96-7 ]

CAS No. :	1850312-96-7	MDL No. :	MFCD28967930
Formula :	C₆H₅FN₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXJPJHWARSJNGF-UHFFFAOYSA-N
M.W :	172.11	Pubchem ID :	118351785
Synonyms :

Safety of [ 1850312-96-7 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1850312-96-7 ]

* 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 [ 1850312-96-7 ]

[ 1850312-96-7 ] Synthesis Path-Downstream 1~15

1
[ 1850312-96-7 ]
[ 1850312-97-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

2
[ 1850312-96-7 ]
[ 1850313-00-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

3
[ 1850312-96-7 ]
[ 1850313-01-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C 4.1: pyridinium hydrobromide perbromide; acetic acid / 45 °C

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

4
[ 1850312-96-7 ]
[ 1850313-02-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C 4.1: pyridinium hydrobromide perbromide; acetic acid / 45 °C 5.1: potassium carbonate / acetone / 60 °C

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

5
[ 1850312-96-7 ]
[ 1850313-03-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C 4.1: pyridinium hydrobromide perbromide; acetic acid / 45 °C 5.1: potassium carbonate / acetone / 60 °C 6.1: iron; acetic acid / ethanol; water / Reflux

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

6
[ 1850312-96-7 ]
[ 1850313-04-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C 4.1: pyridinium hydrobromide perbromide; acetic acid / 45 °C 5.1: potassium carbonate / acetone / 60 °C 6.1: iron; acetic acid / ethanol; water / Reflux 7.1: N,N-dimethyl-formamide / 1 h / -20 - 20 °C

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

7
[ 1850312-96-7 ]
[ 1850313-05-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C 4.1: pyridinium hydrobromide perbromide; acetic acid / 45 °C 5.1: potassium carbonate / acetone / 60 °C 6.1: iron; acetic acid / ethanol; water / Reflux 7.1: N,N-dimethyl-formamide / 1 h / -20 - 20 °C 8.1: sulfuric acid / ethanol; water; tetrahydrofuran / 90 °C

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

8
[ 1850312-96-7 ]
[ 1850311-41-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 9 steps 1.1: sodium nitrite; tetrafluoroboric acid / water / 1 h / 0 - 20 °C 1.2: 24 h / 0 - 20 °C 2.1: copper / water / 24 h / 0 - 20 °C 3.1: oxone / methanol; water / 2 h / 0 - 20 °C 4.1: pyridinium hydrobromide perbromide; acetic acid / 45 °C 5.1: potassium carbonate / acetone / 60 °C 6.1: iron; acetic acid / ethanol; water / Reflux 7.1: N,N-dimethyl-formamide / 1 h / -20 - 20 °C 8.1: sulfuric acid / ethanol; water; tetrahydrofuran / 90 °C 9.1: potassium phosphate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,2-dimethoxyethane / Reflux; Inert atmosphere

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1

9
[ 1850312-96-7 ]
[ CAS Unavailable ]
[ 2707341-90-8 ]

Yield	Reaction Conditions	Operation in experiment
79%	Stage #1: 2-amino-5-fluoro-4-nitrophenol With tetrafluoroboric acid; sodium nitrite In water at 0 - 20℃; for 1h; Stage #2: sodium thiomethoxide With copper In water at 0 - 20℃; for 24h;	14.2 Step 2) 5-fluoro-2- (methylthio) -4-nitrophenol Step 2) 5-fluoro-2- (methylthio) -4-nitrophenol To a 0 solution of 2-amino-5-fluoro-4-nitrophenol (5.2 g, 30.0 mmol) in 48tetrafluoroboric acid solution (15 mL) was added a solution of sodium nitrite (2.1 g, 30.0 mmol) in water (5 mL) . After the addition, the mixture was stirred at rt for 1 hour and poured into water (100 mL) . The resulting mixture was filtered under vacuum. The solid washed with water and triturated with acetone (40 mL) . After filtering, the filter cake was dried to give brown solid (3.5 g, 63) , which was used in the next step without further purification

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1 Location in patent: Paragraph 0085

10
[ 53981-24-1 ]
[ 1850312-96-7 ]

Yield	Reaction Conditions	Operation in experiment
81%	With sulfuric acid; nitric acid In dichloromethane at -10℃; for 2h;	14.1 Step 1) 2-amino-5-fluoro-4-nitrophenol Step 1) 2-amino-5-fluoro-4-nitrophenol A solution of 2-amino-5-fluorophenol (5.5 g, 42.9 mmol) in DCM (15 mL) was cooled to -10 , and a mixed acid of concentrated nitric acid (2.8 g, 45.0 mmol) and concentrated sulfuric acid (10 mL) was added dropwise. After the addition, the mixture was stirred for 2 hours. The reaction mixture was poured into ice (50 g) , and the resulting mixture was adjusted to pH 6-7 with aqueous NaOH (1 M) and diluted with EtOAc (250 mL) . The mixture was separated. The organic layer was washed with water (50 mL × 2) and saturated aqueous NaCl (50 mL) , dried over anhydrous Na2SO4. The mixture was concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE : EtOAc (V : V) 5 : 1) to give 2-amino-5-fluoro-4-nitrophenol as a light yellow solid (6.0 g, 81) .[0875]MS (ESI, pos. ion) m/z: 173.0 [M+H]+.

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/197028, 2015, A1 Location in patent: Paragraph 0084

11
[ CAS Unavailable ]
[ 1850312-96-7 ]
[ 2549192-18-7 ]

Yield	Reaction Conditions	Operation in experiment
70%	With pyridinium p-toluenesulfonate In dichloromethane at 20℃; for 6h;	12.III Step III, Preparation of 4-fluoro-5-nitro-2-((tetrahydro-2H-pyran-2-yl)oxy)aniline (Intermediate 3-6) Weigh intermediate 3-5 (860mg, 5mmol), 3,4-dihydro-2H-pyran (1680mg, 20mmol) and pyridinium p-toluenesulfonate (125.5mg, 0.5mmol), dissolve in 20mL dichloromethane, and react at room temperature for 6 hours . After the reaction is complete, add 20 mL of water and 20 mL of dichloromethane, extract and spin dry the dichloromethane. After separation and purification by silica gel column chromatography, intermediate 3-6 was obtained as a colorless oily substance with a yield of 70%.

Reference： [1]Current Patent Assignee: ZHEJIANG UNIVERSITY - CN111909101, 2020, A Location in patent: Paragraph 0284; 0287

12
[ 1850312-96-7 ]
[ 2549192-19-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: pyridinium p-toluenesulfonate / dichloromethane / 6 h / 20 °C 2: toluene-4-sulfonic acid / 3 h / 105 °C

Reference： [1]Current Patent Assignee: ZHEJIANG UNIVERSITY - CN111909101, 2020, A

13
[ 1850312-96-7 ]
[ 2549192-20-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: pyridinium p-toluenesulfonate / dichloromethane / 6 h / 20 °C 2: toluene-4-sulfonic acid / 3 h / 105 °C 3: iron; ammonium chloride / ethanol; water / 2 h / 78 °C

Reference： [1]Current Patent Assignee: ZHEJIANG UNIVERSITY - CN111909101, 2020, A

14
[ 1850312-96-7 ]
[ 2549192-21-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: pyridinium p-toluenesulfonate / dichloromethane / 6 h / 20 °C 2: toluene-4-sulfonic acid / 3 h / 105 °C 3: iron; ammonium chloride / ethanol; water / 2 h / 78 °C 4: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / Cooling with ice

Reference： [1]Current Patent Assignee: ZHEJIANG UNIVERSITY - CN111909101, 2020, A

15
[ 1075705-01-9 ]
[ 1850312-96-7 ]

Yield	Reaction Conditions	Operation in experiment
37%	With aluminum (III) chloride; sodium iodide In dichloromethane at 20℃;	12.II Step II, Preparation of 2-amino-4-nitro-5-fluorophenol (Intermediate 3-5) Weigh 4-fluoro-2-methoxy-5-nitroaniline (Intermediate 3-4) (372mg, 2mmol) and dissolve it in 20mL of dichloromethane. Add aluminum trichloride (1333mg, 10mmol) while stirring. , Divided into three times), sodium iodide (150mg, 1mmol) were added sequentially, and reacted overnight at room temperature. When the reaction is complete, add 20 mL of saturated ammonium chloride solution to neutralize the reaction, then add 20 mL of dichloromethane for extraction, wash the dichloromethane layer with saturated NaCl solution 3 times, and dry with anhydrous MgSO4. After the filtrate was concentrated, it was purified by flash silica gel column chromatography to obtain the pale yellow oily liquid intermediate 3-5, the yield: 37%.

Reference： [1]Current Patent Assignee: ZHEJIANG UNIVERSITY - CN111909101, 2020, A Location in patent: Paragraph 0284; 0286

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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
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.
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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.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P314	Get medical advice/attention if you feel unwell.
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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:
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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.
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P352	Wash with plenty of soap and water.
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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
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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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.
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
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P501	Dispose of contents/container to ...
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Ghs Hazard Statements

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