[ CAS No. 28955-71-7 ] {[proInfo.proName]}

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Quality Control of [ 28955-71-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 28955-71-7 ]

CAS No. :	28955-71-7	MDL No. :	MFCD00460557
Formula :	C₇H₄N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	180.12	Pubchem ID :	-
Synonyms :

Safety of [ 28955-71-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28955-71-7 ]

* 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.

Downstream synthetic route of [ 28955-71-7 ]

[ 28955-71-7 ] Synthesis Path-Downstream 1~7

1
[ 28955-71-7 ]
[ 81900-93-8 ]

Yield	Reaction Conditions	Operation in experiment
55.5%	With hydrogen;palladium 10% on activated carbon; In tetrahydrofuran; methanol; under 3102.97 Torr;	Preparation of 4-aminobenzo[d]oxazol-2(3H)-one 1b (scheme 2) To compound 4b (1 g, 5.72 mmol) dissolved in a mixture of 4/1 MeOH/THF (50 ml) C/Pd 10% (250 mg) was added and the reaction was hydrogenated at 60 psi overnight. (TLC AcOEt) The reaction was filtrated through a pad of Celite and the filtrate was evaporated under vacuum. The crude solid was crystallized from ether giving 476mg of a white solid. Yield = 55.5%. 1HNMR (DMSO, 200 MHz) delta 5.07 (2H, bs), 6.47 (2H, m), 6.79 (1H, t, J = 8 Hz), 10.93 (1H, bs)
	With hydrogen;palladium 10% on activated carbon; In tetrahydrofuran; methanol; under 3102.97 Torr;	To compound 4b (1 g, 5.72 mmol) dissolved in a mixture of 4/1 MeOH/THF (50 ml) C/Pd 10% (250 mg) was added and the reaction was hydrogenated at 60 psi overnight. (TLC AcOEt) The reaction was filtrated through a pad of Celite and the filtrate was evaporated under vacuum. The crude solid was crystallized from ether giving 476mg of a white solid. Yield = 55.5%. 'HNMR (DMSO, 200 MHz) delta 5.07 (2H, bs), 6.47 (2H, m), 6.79 (1H, t, J = 8 Hz), 10.93 (1H, bs)
1854.96 kg	With platinum on activated charcoal; hydrogen; In 1,2-dichloro-ethane; at 55 - 65℃; under 4500.45 - 6000.6 Torr;Large scale;	Mixing the 4-nitro-benzoxazol (IV)-dichloroethane solution obtained in step 3) with 11.5 kg of platinum carbon, venting with nitrogen, stirring, and introducing at 55-65 C. 0.6-0.8MPa hydrogen, stirred to the end of the reaction; the catalyst was recovered by filtration, and the layer was allowed to stand to obtain a solution of 4-amino-2-benzoxazolone (5)-dichloroethane; dichloroethane was distilled to obtain 1854.96 Kg purity 99.1% 4-amino-2-benzoxazolone (V), yield 84.8% (based on 2,6-dinitrochlorobenzene).

Reference： [1]Patent: EP2377850,2011,A1 .Location in patent: Page/Page column 20
[2]Chemische Berichte,1960,vol. 93,p. 1331 - 1339
[3]Chemische Berichte,1960,vol. 93,p. 1331 - 1339
[4]Patent: WO2011/120604,2011,A1 .Location in patent: Page/Page column 56; 131
[5]Patent: CN110156712,2019,A .Location in patent: Paragraph 0043; 0050-0051

2
[ 6665-98-1 ]
[ 530-62-1 ]
[ 28955-71-7 ]

Yield	Reaction Conditions	Operation in experiment
65%		Example 24: 1-(4-(trifluoromethyl)benzyl)-3-(2,3-dihydro-2-oxobenzo[d]oxazol-4-yl)urea (scheme 1) Preparation of 4-nitrobenzo[d]oxazol-2(3H)-one 4b (scheme 2) To <strong>[6665-98-1]2-hydroxy-6-nitrophenol</strong> 3b (2 g, 13.00 mmol) dissolved in THF (50 ml) was added in one portion DCI (1.5equiv., 19.6 mmol, 3.176 g) and the reaction was refluxed for 4 hours. (TLC AcOEt 1 / petroleum ether 1). The reaction was evaporated and the crude material was dissolved in HCL 2N and extracted 3 times with chloroform. The combined organic phases were washed with water, brine, dried over sodium sulfate and concentrated under vacuum. The crude solid was crystallized from ether giving 1,5g of a beige solid. Yield = 65% 1HNMR (DMSO, 200 MHz) delta 7.27 (1H, t, J = 7.8 Hz), 7.72 (1H, dd, J = 8.2 Hz, J' = 1 Hz), 7.93 (1H, dd, J = 8.4 Hz, J' = 0.6 Hz), 12.64 (1H, bs)

Reference： [1]Patent: EP2377850,2011,A1 .Location in patent: Page/Page column 20

3
[ 32315-10-9 ]
[ 603-87-2 ]
[ 28955-71-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In 1,2-dichloro-ethane; at 65 - 75℃;Large scale;	The <strong>[603-87-2]2-amino-6-nitrophenol</strong> (III)-dichloroethane solution obtained by the second step of step 2), 1338.1 kg of triphosgene, 1369.0 kg of triethylamine was mixed, and the reaction was stirred at 65 to 75 C. To the end, a solution of 4-nitro-2-benzoxazolone (IV)-dichloroethane was obtained.

Reference： [1]Patent: CN110156712,2019,A .Location in patent: Paragraph 0043; 0048-0049

4
[ 28955-71-7 ]
[ 2373-98-0 ]

Reference： [1]Patent: CN110156712,2019,A

5
[ 554-84-7 ]
[ 4694-91-1 ]
[ 28955-71-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: pyridine / toluene / 0 - 20 °C 2: sodium azide / acetone / 12 h / 20 °C 3: C₁₉H₁₉Cl₃CoNO; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / 12 h / 40 °C / Sealed tube

Reference： [1]Chang, Sukbok; Jung, Hoimin; Kim, Dongwook; Lee, Jeonghyo; Lee, Jia; Park, Juhyeon [Journal of the American Chemical Society, 2020, vol. 142, # 28, p. 12324 - 12332]

6
[ 14235-05-3 ]
[ 4694-91-1 ]
[ 28955-71-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium azide / acetone / 12 h / 20 °C 2: C₁₉H₁₉Cl₃CoNO; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / 12 h / 40 °C / Sealed tube

Reference： [1]Chang, Sukbok; Jung, Hoimin; Kim, Dongwook; Lee, Jeonghyo; Lee, Jia; Park, Juhyeon [Journal of the American Chemical Society, 2020, vol. 142, # 28, p. 12324 - 12332]

7
3-nitrophenyl azidoformate [ No CAS ]
[ 4694-91-1 ]
[ 28955-71-7 ]

Yield	Reaction Conditions	Operation in experiment
	With C₁₉H₁₉Cl₃CoNO; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate at 40℃; for 12h; Sealed tube; Overall yield = 65 percent; Overall yield = 12 mg; regioselective reaction;

Reference： [1]Chang, Sukbok; Jung, Hoimin; Kim, Dongwook; Lee, Jeonghyo; Lee, Jia; Park, Juhyeon [Journal of the American Chemical Society, 2020, vol. 142, # 28, p. 12324 - 12332]

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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
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P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
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P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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P265	Wash skin thouroughly after handling.
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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.
P282	Wear cold insulating gloves/face shield/eye protection.
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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.
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P304	IF INHALED:
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P306	IF ON CLOTHING:
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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:
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P334	Immerse in cool water/wrap n wet bandages.
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P337	If eye irritation persists:
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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.
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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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
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P413
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P402 + P404	Store in a dry place. Store in a closed container.
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H401	Toxic to aquatic life
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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. 28955-71-7 ] {[proInfo.proName]}

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[ 28955-71-7 ] Synthesis Path-Downstream 1~7

Precautionary Statements-General

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