1005189-47-8|4-(4-(Trifluoromethyl)phenyl)picolinaldehyde| Ambeed

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CAS No. :	1005189-47-8
Formula :	C₁₃H₈F₃NO
M.W :	251.20
SMILES Code :	O=CC1=NC=CC(C2=CC=C(C(F)(F)F)C=C2)=C1
MDL No. :	MFCD14666459

Yield	Reaction Conditions	Operation in experiment
60%	With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; water; at 130℃; for 0.25 - 0.333333h;Microwave irradiation;Product distribution / selectivity;	Description 6: 4-[4-(Trifluoromethyl)phenyl]-2-pyridinecarbaldehyde (D6); A mixture of 4-trifluoromethylphenylboronic acid (644 mg, 3.39 mmol), 4-bromo-2- pyridinecarbaldehyde (D5) (420 mg, 2.26 mmol) and 2M Na2CO3 (4 mL, 7.91 mmol) in dimethoxyethane (12 mL) was degassed for 5-10 minutes in an ultrasonic bath <n="30"/>under a flow of argon. Pd(dppf)CI2 (92 mg, 0.113 mmol) was added and the resulting mixture was heated with stirring at 130 0C for 10 minutes in a microwave reactor. TLC (EtOAc/hexane 1:1) after 10 minutes showed the reaction went to completion . The mixture was filtered through a pad of celite, washed with EtOAc and concentrated to afford 1 g of crude material which was purified by flash chromatography (Biotage SP4, 40+S column) with a gradient 0 to 50percent of EtOAc in hexane to yield 340 mg (60percent) of desired product D6.1H-NMR (CDCI3): delta 7.76 (1 H, m), 7.81 (4H, s), 8.2 (1 H, s), 8.89 (1 H, d), 10.18 (1 H, s)
	With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; at 90℃; for 18.25h;Product distribution / selectivity;	Description 6 - alternative procedure: 4-[4-(Trifluoromethyl)phenyl]-2- pyridinecarboxaldehyde. (D6); A mixture of <strong>[131747-63-2]4-bromo-2-pyridinecarboxaldehyde</strong> (D5) (18.33 g, 98.5 mmol), 4-trifluoromethylphenylboronic acid (20.6 g, 108.4 mmol) and sodium bicarbonate(41.4 g, 492.7 mmol) in toluene (550 ml_) and water (55 mL) was degassed with argon for 15 minutes. To this suspension under argon was added tetrakis(triphenylphosphine) palladium(O) (3.42 g, 2.96 mmol) in one portion and the reaction was heated to 90 0C for 18 h. After cooling the solvent was evaporated and the residue suspended in ethyl acetate (1 L). This was filtered and the filter cake washed with ethyl acetate (4 chi 100 mL). The combined organics were evaporated to afford a yellow solid which was purified by flash chromatography (Biotage Flash 75L, silica gel, 3:1 --> 2:1 40-60 petroleum ether / ethyl acetate) to afford the title compound as a yellow solid (22.46 g) (D6), with NMR data consistent with those previously obtained.LC-MS: [MH+] = 252, C13H8F3NO requires 251.

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Prevention
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Response
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P321
P322
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P378
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P332 + P313	IF SKIN irritation 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:
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Disposal
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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
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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
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
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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

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CAS No.: 1005189-47-8

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CAS No.: 1005189-47-8

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