[ CAS No. 918-00-3 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 918-00-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 918-00-3 ]

SDS Specification

Alternatived Products of [ 918-00-3 ]

Product Details of [ 918-00-3 ]

CAS No. :	918-00-3	MDL No. :	MFCD00018829
Formula :	C₃H₃Cl₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMZHKGXSEAGRTI-UHFFFAOYSA-N
M.W :	161.41	Pubchem ID :	13514
Synonyms :

Safety of [ 918-00-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 918-00-3 ]

* 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 [ 918-00-3 ]
Downstream synthetic route of [ 918-00-3 ]

[ 918-00-3 ] Synthesis Path-Upstream 1~3

1
[ 109-97-7 ]
[ 918-00-3 ]
[ 35302-72-8 ]

Reference： [1] Journal of Organic Chemistry, 1991, vol. 56, # 9, p. 2965 - 2975

2
[ 22204-53-1 ]
[ 302-17-0 ]
[ 67-66-3 ]
[ 513-88-2 ]
[ 918-00-3 ]

Reference： [1] RSC Advances, 2017, vol. 7, # 53, p. 33627 - 33634

3
[ 918-00-3 ]
[ 6758-40-3 ]
[ 2387-48-6 ]
[ 59-30-3 ]

Yield	Reaction Conditions	Operation in experiment
80%	Stage #1: With hydrogen In water at 82℃; Stage #2: With sodium metabisulfite; sodium hydroxide In water at 45℃;	296 g (1 mol) of p-nitrobenzoylglutamic acid and 162.8 g (1.05 mol) of 2,4-diamino-6-hydroxy-5-nitrosopyrimidine were dissolved in 2000 mL of water and heated to 82 ° C , Dissolved under stirring, added 1.2g Lenny nickel catalyst, nitrogen and airGas replacement three times, hydrogen and nitrogen replacement three times, hydrogen pressure maintained at 0.8MPa, until the end of hydrogen absorption, hydrogenation after(1.1 mol) of sodium metabisulfite was added to the filtrate, and 1184.3 g (1.1 mol) of a 15percent aqueous trichloroacetone solution was added dropwise at 45 ° C, and the mixture was adjusted with 10percent by mass of sodium hydroxide solution PH maintained at around 4.5, the reaction finishedAfter completion, cool down to 0 crystallization, pressure filtration, get crude folic acid. And then refined to obtain yellow folic acid solid powder. The total yield of folic acid was 80percent and the product content was 98.7percent.

Reference： [1] Patent: CN106279174, 2017, A, . Location in patent: Paragraph 0023; 0024; 0025; 0026; 0027; 0028; 0029-0031

[ 918-00-3 ] Synthesis Path-Downstream 1~7

1
[ 107-10-8 ]
[ 918-00-3 ]
[ 5331-48-6 ]

Yield	Reaction Conditions	Operation in experiment
85%	In hexane at 25℃;

Reference： [1]Salim, Jose Roberto; Nome, Faruk; Rezende, Marcos Caroli [Synthetic Communications, 1989, vol. 19, # 7,8, p. 1181 - 1188]

2
[ 918-00-3 ]
[ 75-31-0 ]
[ 1118-69-0 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 1181 - 1188

3
[ 918-00-3 ]
[ 1597-32-6 ]
[ 878197-67-2 ]

Yield	Reaction Conditions	Operation in experiment
34%		To a solution of <strong>[1597-32-6]6-fluoro-2-pyridinamine</strong> (Tetrahedron, 2002, 58, 489, incorporated by reference with regard to such) (2.8 g, 25 mmol) in ethylene glycol dimethyl ether (28 mL) was added trichloroacetone (7.9 mL, 75 mmol). The mixture was stirred at room temperature for 15 hours and the resulting precipitate was collected by filtration and refluxed in ethyl alcohol (8 mL) for 4 hours. The reaction mixture was cooled to room temperature, concentrated, dissolved in dichloromethane and washed with saturated aqueous sodium bicarbonate. The organic layer was isolated, dried with magnesium sulfate, and concentrated. The resulting solid was refluxed in aqueous calcium carbonate for 2 hours, cooled to room temperature, and extracted with dichloromethane. The organic layer was dried with magnesium sulfate and EPO <DP n="46"/>concentrated to give 1.4 g (34% yield) 5-fluoroimidazo[1 ,2-a]pyridine-2-carbaldehyde as a tan solid. 1H-NMR (CDCI3): δ 10.16 (s, 1 H), 8.22 (s, 1 H), 7.54 (d, 1 H), 7.34 (m, 1 H), 6.59 (m, 1 H); TLC (10% 2 M ammonia in methyl alcohol-ethyl acetate) Rf = 0.60.

Reference： [1]Patent: WO2006/96444,2006,A2 .Location in patent: Page/Page column 44-45

4
[ 918-00-3 ]
[ 1597-32-6 ]
[ 878197-91-2 ]

Yield	Reaction Conditions	Operation in experiment
65%	In diethylene glycol dimethyl ether; at 85℃; for 15h;	A solution of <strong>[1597-32-6]6-fluoro-2-pyridinamine</strong> (67 g, 0.60 mol) in ethylene glycol dimethyl ether (570 mL) was treated with trichloroacetone (190 mL, 1.80 mol) and heated at 850C for 15 hours. The reaction was cooled in an ice bath and the precipitate filtered, rinsed with hexanes, and dried to yield 2-(dichloromethyl)-5-fluoroimidazo[1 ,2- a]pyridine (85 g, 65% yield) as an olive green solid. 1H-NMR (CDCI3): δ 8.18 (s, 1 H), 7.60 (s, 1 H), 7.54-7.46 (m, 2H), 6.93 (m, 1H).

Reference： [1]Patent: WO2007/27999,2007,A2 .Location in patent: Page/Page column 35

5
[ 918-00-3 ]
[ 6758-40-3 ]
[ 2387-48-6 ]
[ 59-30-3 ]

Yield	Reaction Conditions	Operation in experiment
80%		296 g (1 mol) of p-nitrobenzoylglutamic acid and 162.8 g (1.05 mol) of 2,4-diamino-6-hydroxy-5-nitrosopyrimidine were dissolved in 2000 mL of water and heated to 82 C , Dissolved under stirring, added 1.2g Lenny nickel catalyst, nitrogen and airGas replacement three times, hydrogen and nitrogen replacement three times, hydrogen pressure maintained at 0.8MPa, until the end of hydrogen absorption, hydrogenation after(1.1 mol) of sodium metabisulfite was added to the filtrate, and 1184.3 g (1.1 mol) of a 15% aqueous trichloroacetone solution was added dropwise at 45 C, and the mixture was adjusted with 10% by mass of sodium hydroxide solution PH maintained at around 4.5, the reaction finishedAfter completion, cool down to 0 crystallization, pressure filtration, get crude folic acid. And then refined to obtain yellow folic acid solid powder. The total yield of folic acid was 80% and the product content was 98.7%.

Reference： [1]Patent: CN106279174,2017,A .Location in patent: Paragraph 0023; 0024; 0025; 0026; 0027; 0028; 0029-0031

6
[ 918-00-3 ]
[ 4271-30-1 ]
[ 35011-47-3 ]
[ 59-30-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium metabisulfite; sodium carbonate; In water; at 32 - 35℃;pH 3 - 3.5;	The first batch of 13.3kg N- (4-aminobenzoyl) -L-glutamic acid was added to 700L of water, stirred for 15 minutes and then added to the first batch of 2,4,5-triamino-6-hydroxy Pyrimidine sulfate 11.95kg,Stirring for 15 minutes to join the first batch of sodium metabisulfite 4.75kg, stirring the material evenly distributed before adding the first batch of trichloroacetone crystals 12.8kg and stir and mix,When adding the material to maintain the system temperature at 32-35 C ,The above feeding process took about 45min;Then adjusting the pH value between 3.0-3.5 with 10wt% sodium carbonate solution and controlling the pH of the reaction system between 3.0-3.5 during the reaction, the above system is detected by LC-MS,When the concentration of N- (4-aminobenzoyl) -L-glutamic acid was reduced to 1/4 of the initial concentration, it took 40 minutes. Then, the remaining N- (4 -aminobenzoyl) -L-glutamic acid, 11.95 kg of 2,4,5-triamino-6-hydroxypyrimidine sulfate and 1.9 kg of sodium metabisulfite,Stir well and then add 12.8kg residual trichloroacetone crystals, stir with 10wt% sodium carbonate solution was continued to adjust the pH to 3.5, which lasted 45min, and then at 35 C and the reaction system to ensure the pH of 3.5 to continue the reaction 6 hour,The conversion of N- (4-aminobenzoyl) -L-glutamic acid by LC-MS was 92%. Then turn on the cooling water valve to cool the reaction solution to 20-25 C and filter press through the plate frame. The filter cake is the crude folic acid (wet product 120kg), which is used for acid dissolving in the next section.After the filter press generated waste can be decolorization adsorption treatment,For subsequent recycling; can also be discharged into the sewage treatment system, using the above method of synthesis of 1 ton of crude folic acid,Only produce 7-8 tons of waste water.

Reference： [1]Patent: CN107312004,2017,A .Location in patent: Paragraph 0012; 0035; 0046; 0047; 0056-0109

7
[ 918-00-3 ]
[ 4271-30-1 ]
[ 35011-47-3 ]
[ 59-30-3 ]

Yield	Reaction Conditions	Operation in experiment
75.5%		To a 500 ml three-mouth flask is added in 200 ml PH=2.0 acetic acid/sodium acetate buffer solution and N - (4 - [...]) - L - glutamic acid (2.66 g, 0 . 01 muM), heating 43 C dissolved, to embrace the mixes the sulfurous acid accepts [...] (i. the 9 g, 0.01 muM), dissolved, then adding trichloroacetone (2.42 g, 0 . 15 muM) and Rr/Meso - Fe 0.7 - 0.3 cu - ZSM - 5 (1 g) to embrace the [...] reaction 0.5 h, then adding 2, 4, 5 - c amino -6 - hydroxy pyrimidine sulfate (2.39 g, 0 . 01 muM) 38 C lower reaction 5 h after, cooling to room temperature the reaction, machines for filtering, the filtrate can be after treatment can be recycled, the filter cake is water (10 ml) wash-coating, and a ground line, folic acid crude product is obtained.The crude product weighing (wet weight) of folic acid, adding to its mass ratio of 1:1 of 35% sulfuric acid aqueous solution to stir until dissolved, about 10 min after the yellow solid precipitated, continuing to stir 1 h, adds volume is about sulfuric acid volume 10 times 35 C in water, in the 35 C next to embrace the mixes approximately 30 min, crystallization completely, standing, filtered, the filter cake washing washing and beautiful, and a ground line to obtain the acid refined product. The acid refining product add weight is about acid refining product wet weight 10 times of distilling water, heating to 80 C, adding acid refining product, accumulates mixes evenly, for 10% of sodium hydroxide solution to adjust solution PH in 9 - 9.5, stirring to dissolve all, adding activated carbon (0.2%, with an acid extract the ratio of wet weight), thermal insulation decoloring, to take advantage of the heat filter, the filtrate is 78 - 80 C under, for 1:1 of the hydrochloric acid to regulate pH2.5 - 3, thermal insulation 10 min, filtered while hot, the filter cake is washed to neutral and cold water, is put into the 40 C oven drying, be folic acid pure product 3.40 g, yield is 75.5%. By the HPLC detection, folic acid purity is 98.3%, in accordance with the Pharmacopoeia USP32 version of the requirement.

Reference： [1]Patent: CN109535083,2019,A .Location in patent: Paragraph 0098-0121

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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.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
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.
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.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
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P407	Maintain air gap between stacks/pallets.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
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.
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P501	Dispose of contents/container to ...
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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
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
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H351	Suspected of causing cancer
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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. 918-00-3 ] {[proInfo.proName]}

Quality Control of [ 918-00-3 ]

Related Doc. of [ 918-00-3 ]

Product Details of [ 918-00-3 ]

Safety of [ 918-00-3 ]

Application In Synthesis of [ 918-00-3 ]

[ 918-00-3 ] Synthesis Path-Upstream 1~3

[ 918-00-3 ] Synthesis Path-Downstream 1~7

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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