[ CAS No. 112811-71-9 ] {[proInfo.proName]}

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Quality Control of [ 112811-71-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 112811-71-9 ]

SDS Specification

Alternatived Products of [ 112811-71-9 ]

Product Details of [ 112811-71-9 ]

CAS No. :	112811-71-9	MDL No. :	MFCD05864419
Formula :	C₁₆H₁₅F₂NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPAOPAPDCRLMTR-UHFFFAOYSA-N
M.W :	323.29	Pubchem ID :	10758239
Synonyms :

Safety of [ 112811-71-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 112811-71-9 ]

* 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 [ 112811-71-9 ]
Downstream synthetic route of [ 112811-71-9 ]

[ 112811-71-9 ] Synthesis Path-Upstream 1~2

1
[ 112811-71-9 ]
[ 151213-40-0 ]
[ 186826-86-8 ]

Yield	Reaction Conditions	Operation in experiment
89.78%	Stage #1: at 90 - 100℃; for 3 h; Stage #2: With triethylamine In acetonitrile at 20℃; for 0.5 h;	In a 2000 mL three-necked round-bottomed flask, 150.00 g of acetic anhydride was added, stirred, heated to 80 °C,boric acid 28. 00g, stirring evenly, slowly warming to 110 °C, stirring reaction 2 hours. Cooled to 60-70 ° C, ethyl 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylate 100 was added. And the reaction was continued at 90 to 100 °C for 3 hours. After completion of the reaction, the reaction mixture was cooled to room temperature. 650 mL of acetonitrile and 592 mL of triethylamine were added to the reaction solution, and the mixture was stirred for 30 minutes. To the reaction solution was added 39.39 g of (S, S) -2,8-diazabicyclo [4.3.0] nonane (1.01eq), heating reflux reaction 3 hours, TLC detection reaction is completed, down to room temperature, stirring 30 minutes, ice bath temperature 5 ~ 10 °C 90mL concentrated hydrochloric acid, adjust PH = 1. 2, continue ice bath Stirring and crystallization for 8 hours, filtration, ice-ethanol 50mLX2 washing filter cake, filter cake 50 ~ 60 ° C / _0.095MPa vacuum drying 12 hours to obtain crude moxifloxacin hydrochloride 121. 48g light yellow powder, yield: 89 78percent, HPLC: 99.7percent.

Reference： [1] Patent: CN102731496, 2016, B, . Location in patent: Paragraph 0038; 0039

2
[ 112811-71-9 ]
[ 186826-86-8 ]

Reference： [1] Patent: CN105566322, 2016, A,
[2] Patent: CN105237535, 2016, A,
[3] Patent: CN104230924, 2016, B,

Yield	Reaction Conditions	Operation in experiment
95.8 - 96.6%	With tetrafluoroboric acid; In water; at 30 - 100℃; for 5h;	Example-1 : Preparation of Gatifloxacin with isolation of interme- diate (boron difluoride chelate derivative) Stage-1 : Preparation of L-CYCLOPROPYL-6, 7-DIFLUORO-8-METHOXY-4-OXO- 1,4-dihydro-3-quinoline carboxylic acid boron difluoride chelate. Ethyl-l-cyclopropyl-6, 7-DIFLUORO-8-METHOXY-4-OXO-1, 4-dihydro-3- quinoline carboxylate (100G) is suspended in 40% AQ. hydrofluoroboric ACID (1000 ML). TEMPERATUR. E OF the reaction mass is raised and maintained at 95C to 100C for 5hrs followed by cooling to 30C- 35C. Water (400 ml) is added and maintained at 25C-30C for 2hrs. Product is filtered, washed with water (500 ml) and dried at 40C-45C to constant weight. Dry weight of the product: 101.6 g (Yield: 95.8 %); EXAMPLE-11 : Preparation of Gatifloxacin without isolation of intermediate (boron difluoride chelate derivative) Stage-1 : Preparation of L-CYCLOPROPYL-6, 7-difluoro-8-methoxy-4- oxo-1, 4-dihydro-3-quinoline carboxylic acid boron difluoride chelate. Ethyll-cyclopropyl-6, 7-difluoro-8-methoxy-4-oxo-1, 4-dihydro-3- quinoline carboxylate (lOOg) is suspended in 40% aq. hydrofluoroboric acid (1000 ml). Temperature of the reaction mass is raised and maintained at 95C to 100C for 5 hrs followed by cooling to 30C-35C. 400 ml DM water is added, maintained at 25C - 30C for 2hrs. The product is filtered, washed with DM water (500 ML) and dried at 40C-45C to constant weight. The dry wt is 102.5 g (Yield: 96.6 %)

Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate; In tetrahydrofuran; at 70℃; for 18h;	To a solution of compound 5 (3.01 g, 9.3 mmol) in anhydrous THF (40 ml), was added boron trifluoroetherate (19.76g, 17.6 ml, 139.2 mmol). The solution was heated at 70 C for 18 h. A precipitate formed. The solution was allowed to cool partially before diethyl ether (30 ml) was added. The solution was then allowed to cool further to RT. The precipitate was collected by filtration, washed with diethyl ether and dried under reduced pressure at 45 C for 2 h, giving compound 6 (1.73 g). 1H NMR No. [(CD3)2SO] 9.18 (s, 1 H), 8.26 (dd, J=9.7,8.2 Hz, 1 H), 4.52 (m, 1 H), 4.18 (d, J=2.2 Hz, 3H), 1.32 (m, 4H). LCMS (APCI+) 344.

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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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.
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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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P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
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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.
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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.
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P361	Remove/Take off immediately all contaminated clothing.
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P363	Wash contaminated clothing before reuse.
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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
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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
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.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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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.
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P401
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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

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[ CAS No. 112811-71-9 ] {[proInfo.proName]}

Quality Control of [ 112811-71-9 ]

Related Doc. of [ 112811-71-9 ]

Product Details of [ 112811-71-9 ]

Safety of [ 112811-71-9 ]

Application In Synthesis of [ 112811-71-9 ]

[ 112811-71-9 ] Synthesis Path-Upstream 1~2

[ 112811-71-9 ] Synthesis Path-Downstream 1~15

Technical Information