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| CAS No.: | 456-22-4 |
|---|---|
| Name: | 4-Fluorobenzoic acid |
| Article Data: | 359 |
| Molecular Structure: | |
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|
|
| Formula: | C7H5FO2 |
| Molecular Weight: | 140.114 |
| Synonyms: | Benzoic acid, p-fluoro-;p-Fluorobenzoic acid;Benzoic acid, 4-fluoro-; |
| EINECS: | 207-259-0 |
| Density: | 1.319 g/cm3 |
| Melting Point: | 184 °C |
| Boiling Point: | 253.7 °C at 760 mmHg |
| Flash Point: | 107.2 °C |
| Solubility: | Soluble in alcohol, hot water, methanol, and ether. Very slightly soluble in cold water. |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-41-36/37/38 |
| Safety: | 26-39-24/25-22-37/39-36 |
| PSA: | 37.30000 |
| LogP: | 1.52390 |
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| Conditions | Yield |
|---|---|
| With hydrogen bromide; dihydrogen peroxide at 50℃; for 9h; Temperature; UV-irradiation; | 96.8% |
| With oxygen; Langlois reagent In acetonitrile at 25℃; for 12h; Irradiation; Green chemistry; | 96% |
| With hydrogen bromide In water | 95.2% |
- 53458-16-5
1,2-bis(4-fluorophenyl)-2-hydroxyethan-1-one
- 456-22-4
4-Fluorobenzoic acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium hydride In tetrahydrofuran; mineral oil at 25℃; under 760.051 Torr; for 0.5h; | 74% |
| With diphenyl diselenide; dihydrogen peroxide In water; acetonitrile at 20℃; for 24h; | 72% |
| Stage #1: 1,2-bis(4-fluorophenyl)-2-hydroxyethan-1-one With potassium cyanide; carbon dioxide In N,N-dimethyl-formamide at 12℃; under 760.051 Torr; for 1h; Stage #2: With titanium(IV)isopropoxide; 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 40℃; for 18h; Reagent/catalyst; | 10 %Spectr. |
| Conditions | Yield |
|---|---|
| With 1,2-bis(diphenylphosphino)ethane nickel(II) chloride In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide Ambient temperature; electrochemically; | 94% |
| Stage #1: 1-Bromo-4-fluorobenzene With bromobenzene; trifluoroacetic acid; cobalt(II) bromide; zinc dibromide; zinc In acetonitrile Inert atmosphere; Stage #2: carbon dioxide With palladium diacetate; tricyclohexylphosphine In tetrahydrofuran; acetonitrile at 0℃; under 760.051 Torr; Inert atmosphere; Stage #3: With hydrogenchloride In tetrahydrofuran; water; ethyl acetate; acetonitrile | 94% |
| With (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; 2-(diphenylphosphino)-2’(3-(dimethylamino)-3-oxopropyl)-6’-(3-(icosyloxy)-3-oxopropyl)biphenyl; water; palladium diacetate; N-ethyl-N,N-diisopropylamine In toluene under 760.051 Torr; for 16h; Inert atmosphere; Schlenk technique; Irradiation; | 88% |
- 124-38-9
carbon dioxide
- 225916-39-2
2-(4-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
- 456-22-4
4-Fluorobenzoic acid
| Conditions | Yield |
|---|---|
| With (1,3-bis(2,6-diisopropyl-4-(morpholinomethyl)phenyl)imidazolidin-2-ylidene)copper(I) bromide; potassium tert-butylate In tetrahydrofuran under 760.051 Torr; for 24h; Reagent/catalyst; Inert atmosphere; Schlenk technique; Reflux; Green chemistry; | 96% |
| Stage #1: carbon dioxide; 2-(4-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane With [Ni(N,N'-bis[2,6-bis(diphenylmethyl)-4-methylphenyl]imidazole-2-ylidene)(allyl)Cl]; potassium tert-butylate In toluene at 100℃; under 760.051 Torr; for 15h; Schlenk technique; Inert atmosphere; Stage #2: With hydrogenchloride In water; ethyl acetate; toluene at 20℃; | 96% |
| With potassium tert-butylate; copper(l) chloride; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; under 760.051 Torr; for 24h; | 89% |
| Conditions | Yield |
|---|---|
| With peracetic acid; C24H29INO5 In acetic acid at 30℃; for 48h; | A 67% B 19% |
| With tert.-butylhydroperoxide In hexane; water at 50℃; for 9.5h; | A 62% B 22% |
| With sodium hypochlorite; sodium hydrogencarbonate for 4h; Yield given. Yields of byproduct given; | |
| With [Rh(III)(OEP)(Cl)]/C; sodium hydroxide In water at 25℃; Electrochemical reaction; Inert atmosphere; | |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; C40H32B2Cu2F10N8S2*2CH4O; potassium carbonate In water at 40℃; under 760.051 Torr; for 24h; Green chemistry; |
| Conditions | Yield |
|---|---|
| With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry; | 99% |
| With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h; | 99% |
| With tert.-butylnitrite; N-hydroxyphthalimide; oxygen In water at 60℃; under 760.051 Torr; for 48h; Schlenk technique; | 99% |
| Conditions | Yield |
|---|---|
| With sodium periodate; sulfuric acid In water at 95℃; for 12h; | 86% |
| With tert.-butylhydroperoxide at 100℃; for 5h; | 80% |
| With tert.-butylhydroperoxide In water at 80℃; for 12h; Green chemistry; | |
| Multi-step reaction with 2 steps 1: silver(I) nitrite / diethyl ether / 5 h / 0 °C / Reflux 2: tetra-(n-butyl)ammonium iodide; zinc diacetate; water / 24 h / 80 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran / 0.08 h / Inert atmosphere 1.2: 5 h / Inert atmosphere; Reflux 2.1: bis(acetylacetonate)oxovanadium; sodium acetate; methyl 3,5-bis((1H-1,2,4-triazol-1-yl)methyl)benzoate; oxygen / 48 h / 120 °C View Scheme |
- 14660-45-8
potassium monomethylcarbonate
- 214360-58-4
2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 456-22-4
4-Fluorobenzoic acid
| Conditions | Yield |
|---|---|
| With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I) In tetrahydrofuran at 70℃; for 16h; Inert atmosphere; Sealed tube; | 89% |
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 98% |
| With high-silica Hβ-75 zeolite In water at 130℃; for 24h; Reagent/catalyst; | 75% |
| Conditions | Yield |
|---|---|
| With water; potassium carbonate In acetonitrile at 100℃; under 3750.38 Torr; for 0.0161111h; | 96% |
| With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 5h; | 92% |
| With water; sodium carbonate; palladium diacetate at 20 - 165℃; under 10501.1 - 22502.3 Torr; for 0.333333h; microwave irradiation; | 77% |
| With 4,4’‐bis(trimethylammoniummethyl)‐2,2’‐bipyridine; bis-triphenylphosphine-palladium(II) chloride; water; sodium carbonate In water at 100℃; under 7600.51 Torr; for 24h; Catalytic behavior; Autoclave; | 74% |
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Specification
The 4-Fluorobenzoic acid, with the CAS registry number 456-22-4, is a kind of white to light yellow crystal powder. This chemical is insoluble in water while soluble in alcohol, ether and other organic solvent, with its product categories including Fluorin-contained Benzoic acid series; Benzene derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Fluorobenzene; API intermediates; Carboxylic Acids; Phenyls & Phenyl-Het; C7; Carbonyl Compounds.
The physical properties of this chemical are as below: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 33.17 cm3; (15)Molar Volume: 106.1 cm3; (16)Polarizability: 13.15 ×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 107.2 °C; (20)Enthalpy of Vaporization: 51.89 kJ/mol; (21)Boiling Point: 253.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00936 mmHg at 25°C; (23)Exact Mass: 140.027358; (24)MonoIsotopic Mass: 140.027358; (25)Topological Polar Surface Area: 37.3; (26)Heavy Atom Count: 10; (27)Complexity: 128.
Use of this chemical: 4-Fluorobenzoic acid could react to produce 4-fluoro-benzoyl chloride. This reaction could happen in the presence of the reagent of SOCl2.
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Production method of this chemical: 4-fluoro-benzaldehyde could react to produce 4-Fluorobenzoic acid. This reaction could happen in the presence of the reagent of aqueous KOH.
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As to its usage, it is widely applied in many ways. It could be used as the intermediate of fungicide flumorph, and also as the organic synthesis intermediate; In addition, it could also be used as the standard reagent of testing the fluorin.
When you deal with this chemical, you should be careful. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health and may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then avoid contacting with skin and eyes and remember not to breathe dust.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)O)F
(2)InChI: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
(3)InChIKey: BBYDXOIZLAWGSL-UHFFFAOYSA-N