[ CAS No. 1260876-31-0 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 1260876-31-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1260876-31-0 ]

Product Details of [ 1260876-31-0 ]

CAS No. :	1260876-31-0	MDL No. :	MFCD09842487
Formula :	C₄H₃BrN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLPRJSFHTBGZGK-UHFFFAOYSA-N
M.W :	174.98	Pubchem ID :	55212065
Synonyms :

Safety of [ 1260876-31-0 ]

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 [ 1260876-31-0 ]

* 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 [ 1260876-31-0 ]
Downstream synthetic route of [ 1260876-31-0 ]

[ 1260876-31-0 ] Synthesis Path-Upstream 1~1

1
[ 1260876-31-0 ]
[ 98-80-6 ]
[ 56248-10-3 ]

Reference： [1] Asian Journal of Chemistry, 2015, vol. 27, # 10, p. 3605 - 3608

[ 1260876-31-0 ] Synthesis Path-Downstream 1~5

1
[ 1260876-31-0 ]
[ 74-89-5 ]
[ 1379431-21-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1287 - 1291

2
[ 1260876-31-0 ]
[ 74427-22-8 ]
4-bromo-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		d: 4-Bromo-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbaldehydeA solution of 4-bromo-lH-imidazole-2-carbaldehyde (350mg, 2mmol) in DMF (10 ml) was cooled to 0C. Cs2C03 (1.7 lg, 2mmol) was added slowly at 0C. After stirring for lOmin at 0C, 2, 2-difluoroethyl trifluoromethanesulfonate (928ng, 2mmol) was added drop wise at 0C. The mixture was allowed to 25C and stirred for 2h at same temperature. The reaction mass was diluted with water (50 ml) and extracted with ethyl acetate (3x100 ml). The organic layer was washed with water (2x100ml), brine (50 ml) and dried over sodium sulfate, filtered and evaporated. The crude was purified by combiflash column chromatography eluted with 20% ethyl acetate in hexane to give 4-Bromo-l-(2,2,2-trifluoroethyl)-lH-imidazole-2-carbaldehyde (350mg, 68%) as white solid. MS: M/Z= 257 (M+H+)

Reference： [1]Patent: WO2015/78836,2015,A1 .Location in patent: Page/Page column 39

3
[ 1260876-31-0 ]
[ 74427-22-8 ]
4-bromo-1-(2,2-difluoroethyl)-1H-imidazole-2-carbaldehyde [ No CAS ]

Reference： [1]Patent: WO2015/78836,2015,A1 .Location in patent: Page/Page column 41; 42

4
4-bromo-1-(triphenylmethyl)-1H-imidazole-2-carbaldehyde [ No CAS ]
[ 1260876-31-0 ]

Yield	Reaction Conditions	Operation in experiment
31%	With acetic acid; In methanol; at 60℃; for 2h;	c: 4-Bromo-1H-imidazole-2-carbaldehydeTo a solution of 4-bromo-l-(triphenylmethyl)-lH-imidazole-2-carbaldehyde (5.5g, 13.18mmol) in methanol (100ml) was added AcOH (1.5ml, 26.4mmol), then it was allowed to 60C and stirred at this temperature for 2h. After completion of reaction, the reaction mixture was allowed to 25C and concentrated under reduced pressure. The crude residue was diluted with water (150ml), neutralized with bi carbonate solution adjust pH~7 and extracted with ethyl acetate (2x300ml), separated the organic layer and washed with brine (100ml), and dried over sodium sulfate, filtered and concentrated to get the crude. The crude was purified by combiflash column using 30% ethyl acetate in hexane to get 4-bromo-lH-imidazole-2-carbaldehyde (700mg, 31%) as brown solid.

Reference： [1]Patent: WO2015/78836,2015,A1 .Location in patent: Page/Page column 39

5
[ 1260876-31-0 ]
[ 98-80-6 ]
[ 56248-10-3 ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; toluene; for 12h;Reflux;	To amixture of 4-bromo-1H-imidazole-2-carbaldehyde (1.0 g, 5.82mmol), 2 M sodium carbonate (0.56 g, 5.32 mmol), Pd(PPh3)4 (0.01 mmol) in 50 % toluene:water (10 mL) was added phenylboronic acid (0.81g, 6.62 mmol) and stirred at reflux temperature for 12 h. After completion of the reaction (monitored by TLC), the reaction mixture was cooled to room temperature and extracted with ethyl acetate and evaporated under reduced pressure to obtain the compound 3 as a pale yellow viscous liquid. 1H NMR (400 MHz, DMSO-d6): delta 11.92 (s, 1H), 9.96(s, 1H), 7.84 (s, 1H), 7.76 (d, J = 6.4 Hz, 2H), 7.62-7.54 (m,3H); ESI-MS: m/z, 173.2 (M+H)+.

Reference： [1]Asian Journal of Chemistry,2015,vol. 27,p. 3605 - 3608

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Application In Synthesis of [ 1260876-31-0 ]

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
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P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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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.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P311	Call a POISON CENTER or doctor/physician.
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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.
P332	IF SKIN irritation occurs:
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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.
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.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
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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.
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.
Storage
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P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
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P411
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P413
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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.
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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
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H225	Highly flammable liquid and vapour
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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
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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
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H314	Causes severe skin burns and eye damage
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H316	Causes mild skin irritation
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H318	Causes serious eye damage
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H320	Causes eye irritation
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H361d	Suspected of damaging the unborn child
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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. 1260876-31-0 ] {[proInfo.proName]}

Quality Control of [ 1260876-31-0 ]

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Product Details of [ 1260876-31-0 ]

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Application In Synthesis of [ 1260876-31-0 ]

[ 1260876-31-0 ] Synthesis Path-Upstream 1~1

[ 1260876-31-0 ] Synthesis Path-Downstream 1~5

Precautionary Statements-General

Prevention

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Physical hazards

Health hazards

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