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| CAS No.: | 445-27-2 |
|---|---|
| Name: | 2'-Fluoroacetophenone |
| Molecular Structure: | |
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| Formula: | C8H7FO |
| Molecular Weight: | 138.141 |
| Synonyms: | Acetophenone,2'-fluoro- (6Cl,7Cl,8Cl);1-(2-Fluorophenyl)ethanone;2-Fluorophenyl methylketone;NSC 88297;o-Fluoroacetophenone; |
| EINECS: | 207-156-0 |
| Density: | 1.103 g/cm3 |
| Melting Point: | 26-27 °C |
| Boiling Point: | 180.8 °C at 760 mmHg |
| Flash Point: | 67.5 °C |
| Appearance: | Clear colorless to light yellow or light green |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| Transport Information: | UN 2810 |
| PSA: | 17.07000 |
| LogP: | 2.02830 |
| Conditions | Yield |
|---|---|
| With [(2-(benzoimidazol-2-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine)RuCl2(PPh3)]; potassium tert-butylate; acetone In methanol at 56℃; under 750.075 Torr; for 0.5h; Catalytic behavior; Oppenauer Oxidation; Inert atmosphere; | 97% |
| With Langlois reagent In acetonitrile at 25℃; for 12h; Irradiation; Sealed tube; | 89% |
| With calcomenite; potassium hydroxide In toluene for 28h; Reflux; | 87% |
| Conditions | Yield |
|---|---|
| With iron(III) trifluoromethanesulfonate; C65H77N5O4S2; oxygen In 1,2-dichloro-ethane at 75℃; under 760.051 Torr; for 24h; Green chemistry; chemoselective reaction; | 97% |
| Conditions | Yield |
|---|---|
| With C22H20AuN3O2P(1+)*CF3O3S(1-); water; silver trifluoromethanesulfonate; acetic acid at 100℃; for 10h; | 93% |
| With silver trifluoromethanesulfonate In water; acetic acid at 110℃; for 6h; Schlenk technique; | 87% |
| With p-toluenesulfonic acid monohydrate; acetic acid In dichloromethane at 80℃; for 8h; Sealed tube; | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: methyllithium With copper(l) cyanide In diethyl ether at 0℃; for 0.0833333h; Inert atmosphere; Stage #2: o-fluoro-benzoic acid In diethyl ether at 0 - 20℃; for 15h; Inert atmosphere; | 90% |
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; nickel(II) bromide 2-methoxyethyl ether complex; sodium hydrogencarbonate In water at 100℃; for 5h; Autoclave; | 89% |
| Conditions | Yield |
|---|---|
| Stage #1: diethyl malonate With ethanol; magnesium In tetrachloromethane; tert-butyl methyl ether for 3h; Reflux; Large scale; Stage #2: 2-Fluorobenzoyl chloride In tert-butyl methyl ether for 0.25h; Reflux; Large scale; Stage #3: With sulfuric acid; water; acetic acid In tert-butyl methyl ether for 4h; Reagent/catalyst; Reflux; Large scale; | 83% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; silver nitrate; N-fluorobis(benzenesulfon)imide; methyl carbamate In dichloromethane at 95℃; for 12h; Catalytic behavior; Solvent; Sealed tube; | 82% |
| Multi-step reaction with 3 steps 1: sodium acetate / ethanol; water / 2 h / Reflux 2: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; N-fluorobis(benzenesulfon)imide; potassium nitrate / nitromethane / 24 h / 25 °C 3: hydrogenchloride; water / diethyl ether / 30 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With 1,3-bis-(diphenylphosphino)propane; diisopropylamine; 1-butyl-3-methylimidazolium Tetrafluoroborate; palladium diacetate In dimethyl sulfoxide at 115℃; for 36h; Heck arylation; | 81% |
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; water; palladium diacetate at 100℃; under 760.051 Torr; for 6h; | 81% |
1-(2,2-dibromovinyl)-2-fluorobenzene
2'-Fluoroacetophenone
| Conditions | Yield |
|---|---|
| With water; zinc at 275℃; for 4h; | 79% |
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The 2'-Fluoroacetophenone with CAS registry number of 445-27-2 is also known as 2-Fluorophenyl methylketone. The IUPAC name is 1-(2-Fluorophenyl)ethanone. It belongs to product categories of Acetophenone Series; Aromatic Acetophenones & Derivatives (substituted); Fluorobenzene; Ketone; Adehydes, Acetals & Ketones; Fluorine Compounds; C7 to C8; Carbonyl Compounds; Ketones. Its EINECS registry number is 207-156-0. In addition, the formula is C8H7FO and the molecular weight is 138.14. This chemical is a clear colorless to light yellow or light green and should be stored in sealed containers away from oxidizing agents, water, alkali, alcohol and amine.
Physical properties about 2'-Fluoroacetophenone are: (1)ACD/LogP: 1.30; (2)ACD/LogD (pH 5.5): 1.29; (3)ACD/LogD (pH 7.4): 1.29; (4)ACD/BCF (pH 5.5): 5.67; (5)ACD/BCF (pH 7.4): 5.67; (6)ACD/KOC (pH 5.5): 120.58; (7)ACD/KOC (pH 7.4): 120.58; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.491; (11)Molar Refractivity: 36.27 cm3; (12)Molar Volume: 125.1 cm3; (13)Surface Tension: 32.8 dyne/cm; (14)Density: 1.103 g/cm3; (15)Flash Point: 67.5 °C; (16)Enthalpy of Vaporization: 41.71 kJ/mol; (17)Boiling Point: 180.8 °C at 760 mmHg; (18)Vapour Pressure: 0.88 mmHg at 25 °C.
Preparation of 2'-Fluoroacetophenone: it is prepared by reaction of acetic acid anhydride with 1-fluoro-2-iodo-benzene. The reaction needs reagents diisopropylethylamine, Pd2(dba)3, lithium chloride and solvent dimethylformamide at the temperature of 100 °C for 8.5 hours. The yield is about 74%.
Uses of 2'-Fluoroacetophenone: it is used to produce 1-(2-piperidin-1-yl-phenyl)-ethanone by reaction with piperidine. The reaction occurs with reagent K2CO3 and solvent dimethylsulfoxide for 8 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)C1=CC=CC=C1F
2. InChI: InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
3. InChIKey: QMATYTFXDIWACW-UHFFFAOYSA-N
