114474-26-9|4-(4-Nitrophenyl)-1H-pyrazole| Ambeed

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CAS No. :	114474-26-9
Formula :	C₉H₇N₃O₂
M.W :	189.17
SMILES Code :	[O-][N+](=O)C1=CC=C(C=C1)C1=CNN=C1
MDL No. :	MFCD04037972
InChI Key :	VTNBVJYDTGBDJO-UHFFFAOYSA-N
Pubchem ID :	2761097

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
94%	With palladium 10% on activated carbon; hydrogen; at 20.0℃;	To a suspension of 4-(4-Nitrophenyl)-1H-pyrazole (8.3 g, 43.88 mmol) in MeOH/DME (2:1 v/v) was added 10% Pd/C (wet, 415 mg). The reaction flask was purged with vacuum then filled with H2 from a balloon. This was done a total of 3 times. The reaction mixture was stirred at rt and checked by LC-MS for formation of the amine. After stirring for 2.5 at rt, LC-MS and tlc showed that there is a minor amount of SM in the reaction. An additional amount of catalyst (200 mg) was added to the reaction mixture and the reaction vessel was filled with H2 as before. The reaction was checked after 2h for disappearance of the remaining SM. At this time, the reaction was complete. The mixture was filtered on Celite and the Celite was washed with MeOH. The solvent was removed in vacuo to give 6.59 g (94%) of a yellow solid. ?H NIVIR (400 MHz, DMSO-d6) oe 12.68 (b, 1H), 7.80 (s, 2H), 7.23 (d, J = 8.0 Hz, 2H), 6.54 (d, J = 8.0 Hz, 2H), 4.97 (s, 2H). MS (ES+) m/e 160 (M+H)+.
94%	With palladium 10% on activated carbon; hydrogen; In methanol; 1,2-dimethoxyethane; at 20.0℃; under 1838.94 Torr; for 2.0h;	[0092] To a suspension of 4-(4-Nitrophenyl)-lH-pyrazole (8.3 g, 43.88 mmol) in MeOH/DME (2: 1 v/v) was added 10% Pd/C (wet, 415 mg). The reaction flask was purged with vacuum then filled with from a balloon. This was done a total of 3 times. The reaction mixture was stirred at rt and checked by LC-MS for formation of the amine. After stirring for 2.5 at rt, LC-MS and tic showed that there is a minor amount of SM in the reaction. An additional amount of catalyst (200 mg) was added to the reaction mixture and the reaction vessel was filled with as before. The reaction was checked after 2h for disappearance of the remaining SM. At this time, the reaction was complete. The mixture was filtered on Celite and the Celite was washed with MeOH. The solvent was removed in vacuo to give 6.59 g (94%) of a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta 12.68 (b, 1H), 7.80 (s, 2H), 7.23 (d, J = 8.0 Hz, 2H), 6.54 (d, J = 8.0 Hz, 2H), 4.97 (s, 2H). MS (ES+) m/e 160 (M+H)+.
	With hydrogen;	Intermediate 259 corresponds with CAS: 114474-26-9. Hydrogenation of the nitro group according to wellk-known methods afforded intermediate 260.

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P222	Do not allow contact with air.
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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.
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Disposal
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CAS No.: 114474-26-9

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CAS No.: 114474-26-9

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Pyrazoles

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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
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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
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed

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CAS No.: 114474-26-9

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CAS No.: 114474-26-9

Alternative Products

Product Details of [ 114474-26-9 ]

Safety of [ 114474-26-9 ]

Application In Synthesis of [ 114474-26-9 ]

[ 114474-26-9 ] Synthesis Path-Downstream 1~1

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 114474-26-9 ]

Aryls

Nitroes

Related Parent Nucleus of [ 114474-26-9 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

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Health hazards

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Inquiry

Molarity Calculator

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Related Functional Groups of
[ 114474-26-9 ]

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[ 114474-26-9 ]