[ CAS No. 42106-50-3 ] {[proInfo.proName]}

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COA NMR CNMR HPLC LC-MS

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Product Details of [ 42106-50-3 ]

CAS No. :	42106-50-3	MDL No. :	MFCD01788140
Formula :	C₁₂H₁₄N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	250.25	Pubchem ID :	-
Synonyms :

Safety of [ 42106-50-3 ]

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Application In Synthesis of [ 42106-50-3 ]

* 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 [ 42106-50-3 ]
Downstream synthetic route of [ 42106-50-3 ]

[ 42106-50-3 ] Synthesis Path-Upstream 1~1

1
[ 42106-50-3 ]
[ 19555-58-9 ]
[ 6574-15-8 ]

Reference： [1] Archiv der Pharmazie, 1982, vol. 315, # 2, p. 119 - 131

[ 42106-50-3 ] Synthesis Path-Downstream 1~2

1
[ 42106-50-3 ]
[ 19555-58-9 ]
[ 6574-15-8 ]

Reference： [1]Archiv der Pharmazie,1982,vol. 315,p. 119 - 131

2
[ 110-89-4 ]
[ 7304-32-7 ]
[ 42106-50-3 ]

Yield	Reaction Conditions	Operation in experiment
85.3%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 2h;	General procedure: To the solution of F (20.0 g, 0.11 mol) in DMF (100 mL) was addedK2CO3 (29.8 g, 0.22 mol) and N-aliphatic amines (0.11 mol). Theresulting solution was stirred at room temperature for 2 h. When thecompletion of the reaction, the reaction mixture was poured into waterand the pH was adjusted to around 2 by 1.2 mol/L HCl. The precipitatewas collected by filtration and air-dried to give G-1 ~ G-4. 4.1.3.1. 5-nitro-2-(piperidin-1-yl)benzoic acid(G-1). Yellow solid;Yield:85.3%; MS (ESI) m/z: 251.1 [M+H]+. 1H NMR (600 MHz,DMSO-d6) δ 13.64 (s, 1H), 8.36 (d, J = 2.9 Hz, 1H), 8.16 (dd, J = 9.3,2.9 Hz, 1H), 7.20 (d, J = 9.3 Hz, 1H), 3.27 - 3.24 (m,4H), 1.63 (dd, J =5.7, 4.3 Hz, 6H). 13C NMR (151 MHz, DMSO-d6) δ 168.06, 155.86,138.11, 127.87, 127.72, 121.28, 118.42, 52.36 (2C), 25.65 (2C), 23.70.
80.5%	In 1,4-dioxane; at 20℃; for 2h;	General procedure: To a solution of 2-fluorobenzoic acid (10) (5.0 g, 35.7 mmol) in10 mL concentrated H2SO4, 10 mL concentrated HNO3 was addeddropwise at 0 C. After stirring for 2 h at room temperature, themixture was slowly poured into ice water. The resulting precipitatewere collected by filtration, which werewashed bywater, and driedto give 4.7 g <strong>[7304-32-7]2-fluoro-5-nitrobenzoic acid</strong> (11) as yellow solid, yield 71.2%; To the solution of 11 (500 mg, 2.7 mmol) in 10 mL dioxane,morpholine (1.2 mL, 13.5 mmol) was added in one potion. Afterstirring for 2 h at room temperature, the solvent and remainingmorpholine were removed in vacuo. Then, the residues were dissolvedinto water and neutralized by 10% HCl aqueous. Theresulting precipitate were collected, washed by water, and dried togive 520 mg 2- morpholine-5-nitrobenzoic acid (12) as yellowsolid, yield 76.4%.

Reference： [1]Bioorganic and Medicinal Chemistry,2021,vol. 47
[2]European Journal of Medicinal Chemistry,2021,vol. 216

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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
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P270	Do not eat, drink or smoke when using this product.
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P273	Avoid release to the environment.
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P281	Use personal protective equipment as required.
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Response
Code	Phrase
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P321
P322
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P342	If experiencing respiratory symptoms:
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P378
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P390	Absorb spillage to prevent material damage.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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P401
P402	Store in a dry place.
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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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H226	Flammable liquid and vapour
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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
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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. 42106-50-3 ] {[proInfo.proName]}

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[ 42106-50-3 ] Synthesis Path-Upstream 1~1

[ 42106-50-3 ] Synthesis Path-Downstream 1~2

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