Conditions | Yield |
---|---|
With sulfuric acid; potassium nitrate at 20℃; | 90% |
With sulfuric acid; potassium nitrate at 20℃; | 88% |
With sulfuric acid; nitric acid at 20℃; for 10h; | 75% |
trimethylsilylazide
4-fluoro-3-nitrobenzoyl chloride
A
3-nitro-4-fluorobenzoic acid
B
1-(4-fluoro-3-nitrophenyl)-1,4-dihydro-5H-tetrazol-5-one
Conditions | Yield |
---|---|
at 20 - 90℃; Inert atmosphere; | A n/a B 70% |
Conditions | Yield |
---|---|
With sulfuric acid at 120℃; for 8h; Sealed tube; | 52% |
Conditions | Yield |
---|---|
With nitric acid |
4-Fluorobenzoic acid
nitric acid
A
3-nitro-4-fluorobenzoic acid
B
4-Fluoronitrobenzene
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: KMnO4 2: nitric acid View Scheme |
3-nitro-4-fluorobenzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 2: KMnO4 3: nitric acid View Scheme |
3-nitro-4-fluorobenzoic acid
Conditions | Yield |
---|---|
Stage #1: C7H3FNO4Pol With acetic anhydride In dichloromethane for 2h; Stage #2: With trifluoroacetic acid In 1,2-dichloro-ethane for 1h; |
4-fluoro-3-nitrobenzoyl chloride
isopropyl alcohol
3-nitro-4-fluorobenzoic acid
Conditions | Yield |
---|---|
With acetic anhydride; N-ethyl-N,N-diisopropylamine In water; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; acetonitrile |
Conditions | Yield |
---|---|
With potassium dichromate; sulfuric acid; acetic acid Reflux; |
Conditions | Yield |
---|---|
With thionyl chloride In 1,2-dichloro-ethane at 80℃; for 12 - 16h; Product distribution / selectivity; | 100% |
With thionyl chloride for 4h; Reflux; | 100% |
With oxalyl dichloride In N,N-dimethyl-formamide; benzene at 0℃; for 6h; Chlorination; | 99% |
3-nitro-4-fluorobenzoic acid
aniline
2-nitrodiphenylamine-4-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: 3-nitro-4-fluorobenzoic acid; aniline In ethanol for 16h; Reflux; Stage #2: With hydrogenchloride In ethanol; water | 100% |
In ethanol at 20℃; for 1h; | 81% |
cetyltrimethylammonim bromide In water at 73℃; Mechanism; Rate constant; or without CTAB-catalysis; |
3-nitro-4-fluorobenzoic acid
2-pyridin-2-yl-quinoline-4-carboxylic acid [2-(4-fluoro-3-nitro-benzoylamino)-ethyl]-amide
Conditions | Yield |
---|---|
With benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 66h; | 100% |
Conditions | Yield |
---|---|
100% | |
Multi-step reaction with 2 steps 1: (COCl)2; DMF / CH2Cl2 / 0 - 25 °C 2: 0 °C View Scheme | |
Multi-step reaction with 2 steps 1: oxalyl chloride; N,N-dimethylformamide / CH2Cl2 / 16 h / 22 °C 2: 52.4 g / triethylamine / CH2Cl2 / 16 h / 22 °C View Scheme |
methanol
3-nitro-4-fluorobenzoic acid
4-fluoro-3-nitro-benzoic acid methyl ester
Conditions | Yield |
---|---|
Stage #1: methanol; 3-nitro-4-fluorobenzoic acid With thionyl chloride at 0 - 20℃; Stage #2: With water; sodium hydrogencarbonate In ethyl acetate | 100% |
With sulfuric acid at 80℃; | 100% |
With sulfuric acid at 65℃; for 36h; Large scale; | 100% |
Conditions | Yield |
---|---|
With triethylamine In N,N-dimethyl-formamide at 20 - 80℃; for 16h; | 100% |
tert-butyl (4-amino-2-methylbutan-2-yl)carbamate
3-nitro-4-fluorobenzoic acid
4-(3-tert-butoxycarbonylamino-3-methyl-butylamino)-3-nitro-benzoic acid
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20 - 60℃; for 168h; | 100% |
3-nitro-4-fluorobenzoic acid
(trifluoromethyl)trimethylsilane
1,1,1,3,3,3-hexafluoro-2-(4-fluoro-3-nitrophenyl)propan-2-ol
Conditions | Yield |
---|---|
Stage #1: 3-nitro-4-fluorobenzoic acid With thionyl chloride In N,N-dimethyl-formamide for 2h; Reflux; Stage #2: (trifluoromethyl)trimethylsilane With tetramethylammonium fluoride In 1,2-dimethoxyethane at 20℃; for 12.3333h; Inert atmosphere; Cooling with ice; | 100% |
3-nitro-4-fluorobenzoic acid
ethyl 2-sulfanylacetate
4-ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid
Conditions | Yield |
---|---|
With sodium acetate In water at 90℃; for 24h; Inert atmosphere; | 100% |
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In water at 80℃; for 6h; | 100% |
3-nitro-4-fluorobenzoic acid
L-leucine tert-butyl ester hydrochloride
(S)-2-(4-fluoro-3-nitro-benzoylamino)-4-methyl-pentanoic acid tert-butyl ester
Conditions | Yield |
---|---|
Stage #1: 3-nitro-4-fluorobenzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0℃; for 0.5h; Stage #2: L-leucine tert-butyl ester hydrochloride With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 4h; | 100% |
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0 - 20℃; for 4h; |
hexamethylene imine
3-nitro-4-fluorobenzoic acid
4-azepan-1-yl-3-nitro-benzoic acid
Conditions | Yield |
---|---|
In tetrahydrofuran at 20℃; for 1h; | 100% |
3-nitro-4-fluorobenzoic acid
(4-fluoro-3-nitrophenyl)methanol
Conditions | Yield |
---|---|
Stage #1: 3-nitro-4-fluorobenzoic acid With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 1h; Stage #2: With boron trifluoride diethyl etherate In tetrahydrofuran at 0 - 20℃; for 3h; | 99.1% |
Stage #1: 3-nitro-4-fluorobenzoic acid With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 1h; Stage #2: With boron trifluoride diethyl etherate In tetrahydrofuran at 0 - 20℃; for 3h; | 99.1% |
Stage #1: 3-nitro-4-fluorobenzoic acid With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 1h; Stage #2: With boron trifluoride dimethyl etherate In tetrahydrofuran at 0 - 20℃; for 3h; | 97.4% |
diazomethane
3-nitro-4-fluorobenzoic acid
4-fluoro-3-nitro-benzoic acid methyl ester
Conditions | Yield |
---|---|
In diethyl ether ice cooling; | 99% |
methanol
3-nitro-4-fluorobenzoic acid
isobutylamine
ethyl iodide
1,1'-Thiocarbonyldiimidazole
Conditions | Yield |
---|---|
Multistep reaction; | 99% |
3-nitro-4-fluorobenzoic acid
methylamine
4-(methylamino)-3-nitrobenzoic acid
Conditions | Yield |
---|---|
In methanol; ethanol at 20℃; for 2h; | 99% |
In methanol at 20℃; for 18h; | 99% |
In methanol at 20℃; for 10h; | 98% |
3-nitro-4-fluorobenzoic acid
diazomethyl-trimethyl-silane
4-fluoro-3-nitro-benzoic acid methyl ester
Conditions | Yield |
---|---|
With methanol In hexanes; dichloromethane at 0℃; for 1h; | 99% |
In methanol; hexane; toluene at 0 - 20℃; for 0.5h; | 92% |
3-nitro-4-fluorobenzoic acid
methyl iodide
4-fluoro-3-nitro-benzoic acid methyl ester
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 3h; | 99% |
With potassium carbonate In acetone |
Trimethyl orthoacetate
3-nitro-4-fluorobenzoic acid
4-fluoro-3-nitro-benzoic acid methyl ester
Conditions | Yield |
---|---|
In toluene at 80℃; for 8h; Esterification; | 98% |
methanol
bis(trichloromethyl) carbonate
3-nitro-4-fluorobenzoic acid
isobutylamine
allyl bromide
Conditions | Yield |
---|---|
Solid phase reaction; | 98% |
3-nitro-4-fluorobenzoic acid
2-hydroxyethanethiol
4-(2-hydroxyethylthio)-3-nitrobenzoic acid
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide | 98% |
3-nitro-4-fluorobenzoic acid
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-fluoro-3-nitrobenzoate
Conditions | Yield |
---|---|
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 0.5h; Microwave irradiation; Inert atmosphere; | 98% |
3-nitro-4-fluorobenzoic acid
isopropyl alcohol
3-nitro-4-isopropoxybenzoic acid
Conditions | Yield |
---|---|
Stage #1: isopropyl alcohol With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.25h; Inert atmosphere; Stage #2: 3-nitro-4-fluorobenzoic acid In tetrahydrofuran; mineral oil at 0 - 20℃; for 3.5h; Inert atmosphere; | 98% |
3-nitro-4-fluorobenzoic acid
1-amino-3-methylbenzene
3-nitro-4-(m-tolylamino)benzoic acid
Conditions | Yield |
---|---|
In 1-methyl-pyrrolidin-2-one at 90℃; for 16h; Inert atmosphere; | 98% |
Conditions | Yield |
---|---|
With hydrogen; 5%-palladium/activated carbon In methanol for 6h; | 97% |
With hydrogen; palladium 10% on activated carbon In methanol under 760.051 Torr; for 3h; | 96% |
With 5%-palladium/activated carbon; hydrogen In ethanol under 12001.2 Torr; Flow reactor; | 95% |
Conditions | Yield |
---|---|
With sulfuric acid | 97% |
With hydrogenchloride for 15h; Heating / reflux; | 95% |
With sulfuric acid for 8h; Reflux; | 93% |
3-nitro-4-fluorobenzoic acid
ethanolamine
4-(2-hydroxy-ethylamino)-3-nitro-benzoic acid
Conditions | Yield |
---|---|
In isopropyl alcohol at 20℃; for 18h; | 97% |
In methanol at 20℃; for 4h; | 89% |
3-nitro-4-fluorobenzoic acid
(4-fluoro-3-nitrophenyl)methanol
Conditions | Yield |
---|---|
In tetrahydrofuran; water | 97% |
Conditions | Yield |
---|---|
With N-hydroxybenzotriazole ammonium salt; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide; acetonitrile at 0 - 20℃; for 4h; | 97% |
With N-hydroxybenzotriazole ammonium salt; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide; acetonitrile at 0 - 20℃; for 4h; | 97% |
Stage #1: 3-nitro-4-fluorobenzoic acid With thionyl chloride at 80℃; for 2h; Stage #2: With ammonia In tetrahydrofuran; dichloromethane at 0℃; for 1h; | 96% |
Conditions | Yield |
---|---|
Stage #1: ethanol; 3-nitro-4-fluorobenzoic acid With sulfuric acid Reflux; Stage #2: 1-amino-3-methylbutane With triethylamine Reflux; | 97% |
First Aid Measures :
Ingestion:Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Skin:Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Eyes:Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Storage:Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Handling:Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Stability: Stable at room temperature in closed containers under normal storage and handling conditions.
The 4-Fluoro-3-nitrobenzoic acid, with the CAS registry number 453-71-4, is also known as p-Fluoro-3-nitrobenzoic acid. It belongs to the product categories of Blocks; Carboxes; Fluoro Compounds; Nitro Compounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Miscellaneous; Fluorobenzoic Acids; Benzenes; C7 Fluorescent Probes, Labels, Particles and Stains; Carbonyl Compounds; Carboxylic Acids; Fluorescent Labels; Other Fluorescent Labels; Benzoic Acid Series. Its EINECS registry number is 207-221-3. This chemical's molecular formula is C7H4FNO4 and molecular weight is 185.109363. Its IUPAC name is called 4-fluoro-3-nitrobenzoic acid. The product should be sealed and stored in dry and well-ventilated place. What's more, it should be protected from strong oxides.
Physical properties of 4-Fluoro-3-nitrobenzoic acid: (1)ACD/LogP: 1.69; (2)ACD/LogD (pH 5.5): -0.25; (3)ACD/LogD (pH 7.4): -1.38; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.28; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 39.72 cm3; (13)Molar Volume: 118 cm3; (14)Surface Tension: 62.6 dyne/cm; (15)Density: 1.568 g/cm3; (16)Flash Point: 169.6 °C; (17)Enthalpy of Vaporization: 63.54 kJ/mol; (18)Boiling Point: 356.9 °C at 760 mmHg; (19)Vapour Pressure: 1.03E-05 mmHg at 25°C.
Uses of 4-Fluoro-3-nitrobenzoic acid: it can be used to produce 4-fluoro-3-nitro-benzoyl chloride. This reaction is a kind of Substitution.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])F
(2)InChI: InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
(3)InChIKey: BOJWTAQWPVBIPG-UHFFFAOYSA-N
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