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| CAS No.: | 5104-49-4 |
|---|---|
| Name: | Flurbiprofen |
| Molecular Structure: | |
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|
|
| Formula: | C15H13FO2 |
| Molecular Weight: | 244.265 |
| Synonyms: | 4-Biphenylaceticacid, 2-fluoro-a-methyl- (8CI);Hydratropic acid, 3-fluoro-4-phenyl- (7CI);2-(2-Fluoro-4-biphenylyl)propionic acid;2-Fluoro-a-methyl-4-diphenylacetic acid;3-Fluoro-4-phenylhydratropicacid;Adfeed;Ansaid;Antadys;BTS 18322;Cebutid;FP 70;FP-A;Flugalin;Racemic flurbiprofen;Stayban;U 27182;Zepolas;dl-2-(2-Fluoro-4-biphenylyl)propionic acid;rac-Flurbiprofen; |
| EINECS: | 225-827-6 |
| Density: | 1.199 g/cm3 |
| Melting Point: | 110-112 °C(lit.) |
| Boiling Point: | 376.2 °C at 760 mmHg |
| Flash Point: | 181.3 °C |
| Solubility: | 8mg/L(room temperature) |
| Appearance: | white to off-white crystalline solid |
| Hazard Symbols: |
 T, C
|
| Risk Codes: | 25-23/24/25 |
| Safety: | 36/37/39-45 |
| PSA: | 37.30000 |
| LogP: | 3.68080 |
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- 113544-38-0, 113544-39-1, 114376-61-3, 66202-86-6
methyl 2-(2-fluoro-4-biphenylyl)propionate
- 5104-49-4
fluorobiprofen
| Conditions | Yield |
|---|---|
| With sulfuric acid; water In 1,4-dioxane at 120℃; for 4h; Inert atmosphere; | 99% |
| With potassium hydroxide In ethanol | 75% |
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| Stage #1: C12H16FNO5S; phenylboronic acid With potassium phosphate; bis(tricyclohexylphosphine)nickel(II) dichloride In toluene at 130℃; for 24h; Suzuki-Miyaura coupling reaction; Inert atmosphere; Stage #2: With sulfuric acid In 1,4-dioxane; water at 100℃; for 6h; | 99% |
- 74648-00-3
α-methyl-(2-fluoro-4-biphenylyl)acetonitrile
- 5104-49-4
fluorobiprofen
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 110℃; for 5h; | 99% |
| With sodium hydroxide In ethanol; water at 110℃; for 7h; Inert atmosphere; | 84% |
| Stage #1: α-methyl-(2-fluoro-4-biphenylyl)acetonitrile With sodium hydroxide In ethanol; water for 5h; Inert atmosphere; Reflux; Stage #2: With sulfuric acid In ethanol; water at 20℃; Inert atmosphere; | 82% |
| With sulfuric acid In water at 100℃; for 3h; |
- 72625-13-9
3-(2-fluorobiphenyl-4-yl)butan-2-one
- 5104-49-4
fluorobiprofen
| Conditions | Yield |
|---|---|
| With sodium hypochlorite at 70℃; for 0.25h; | 95% |
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; sodium carbonate In water for 6h; Reflux; | 94.98% |
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In ethanol; water; toluene for 6h; Concentration; Reagent/catalyst; Suzuki Coupling; Inert atmosphere; Reflux; | 81.7 g |
| Conditions | Yield |
|---|---|
| Stage #1: 2-(2-fluoro-[1,1'-biphenyl]-4-yl)acetic acid With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.333333h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 0.333333h; Inert atmosphere; | 77% |
| With potassium tert-butylate; lithium diisopropyl amide 1.) THF, hexane, -25 deg C, 2 h; Yield given; Multistep reaction; | |
| Stage #1: 2-(2-fluoro-[1,1'-biphenyl]-4-yl)acetic acid With n-butyllithium In tetrahydrofuran; hexanes at 0℃; for 0.166667h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran; hexanes Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; triisopropylsilanethiol In N,N-dimethyl-formamide at 0℃; under 3040.2 Torr; for 24h; Irradiation; Sealed tube; | 76% |
- 5104-49-4
fluorobiprofen
| Conditions | Yield |
|---|---|
| With ozone In acetone at -78℃; | 75% |
- 64858-90-8
ethyl 2-(2-fluoro-4-biphenylyl)-propionate
- 5104-49-4
fluorobiprofen
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 2-(2-fluoro-4-biphenylyl)-propionate With water; sodium hydroxide at 95℃; for 3h; Stage #2: In ethyl acetate; Petroleum ether at 65℃; | 72.2% |
| With sodium hydroxide Reflux; | |
| With lithium hydroxide In tetrahydrofuran; water at 20℃; | 93.9 mg |
- 593-90-8
trimethylborane
- 41604-19-7
1-bromo-3-fluoro-4-phenylbenzene
- 4755-77-5
Ethyl oxalyl chloride
- 5104-49-4
fluorobiprofen
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-fluoro-4-phenylbenzene With magnesium Stage #2: Ethyl oxalyl chloride Stage #3: trimethylborane Further stages; | 67% |
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Specification
The 3-Fluoro-4-phenylhydratropic acid, with the CAS registry number 5104-49-4 and EINECS registry number 225-827-6, has the systematic name of 2-(2-fluorobiphenyl-4-yl)propanoic acid. It is a kind of white to off-white crystalline solid, and belongs to the following product categories: Intermediates & Fine Chemicals; Pharmaceuticals; API's. And the molecular formula of the chemical is C15H13FO2.
The physical properties of 3-Fluoro-4-phenylhydratropic acid are as following: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 33.34; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 174.19; (8)ACD/KOC (pH 7.4): 3.01; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 66.58 cm3; (15)Molar Volume: 203.6 cm3; (16)Polarizability: 26.39×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.199 g/cm3; (19)Flash Point: 181.3 °C; (20)Enthalpy of Vaporization: 65.81 kJ/mol; (21)Boiling Point: 376.2 °C at 760 mmHg; (22)Vapour Pressure: 2.5E-06 mmHg at 25°C.
Preparation and uses of 3-Fluoro-4-phenylhydratropic acid: It can be prepared via the oxidation, esterification, transesterification, hydrolysis and decarboxylation of 2-fluoride acetophenone. What's more, it is an anti-inflammatory used as an analgesic.
You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and it is also toxic if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Fc2cc(ccc2c1ccccc1)C(C(=O)O)C
(2)InChI: InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
(3)InChIKey: SYTBZMRGLBWNTM-UHFFFAOYAJ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LDLo | intravenous | 110mg/kg (110mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 52, Pg. 779, 1926. |