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| CAS No.: | 122-84-9 |
|---|---|
| Name: | 4-Methoxyphenylacetone |
| Article Data: | 151 |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | 2-Propanone,(p-methoxyphenyl)- (6CI,7CI);2-Propanone, 1-(p-methoxyphenyl)- (8CI);1-(4-Methoxyphenyl)-2-propanone;1-(4-Methoxyphenyl)acetone;1-(p-Anisyl)-2-propanone;1-(p-Methoxyphenyl)-2-propanone;4-Methoxybenzylmethyl ketone;4'-Methoxyphenyl-2-propanone;Anisketone;Anisyl methyl ketone;NSC 22983;NSC 46101;p-Acetonylanisole;p-Methoxybenzyl methyl ketone;p-Methoxyphenylacetone; |
| EINECS: | 204-578-7 |
| Density: | 1.027 g/cm3 |
| Melting Point: | <-15 °C |
| Boiling Point: | 268 °C at 760 mmHg |
| Flash Point: | 101.7 °C |
| Solubility: | 3.084g/L at 25℃ |
| Appearance: | pale yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25 |
| PSA: | 26.30000 |
| LogP: | 1.82670 |
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| Conditions | Yield |
|---|---|
| With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; N-[2-(di(1-adamantyl)phosphino)phenyl]morpholine; caesium carbonate at 90℃; for 16h; Inert atmosphere; sealed vial; | 98% |
| With (R)-1-[(SP)-2-(dicyclohexylphosphino)ferrocenyl]ethyldi-tert-butylphosphine; [Pd(π-cinnamyl)Cl]2; caesium carbonate at 25℃; for 48h; Sealed tube; Inert atmosphere; Glovebox; | 76% |
- 98815-48-6
1-bromo-2-(4-methoxyphenyl)propan-2-ol
- 122-84-9
4-methoxybenzyl methyl ketone
| Conditions | Yield |
|---|---|
| With diethylzinc In dichloromethane at 20℃; for 2h; | 95% |
| Conditions | Yield |
|---|---|
| With [hydroxy(tosyloxy)iodo]benzene In methanol at 20℃; for 0.333333h; | 92% |
| With oxone; sodium iodide In water; acetonitrile at 20℃; for 15h; Green chemistry; | 85% |
| Stage #1: 1-isopropenyl-4-methoxybenzene With 2-Iodo-5-methylbenzenesulfonic acid In tert-butyl methyl ether; water; isopropyl alcohol at 22℃; for 0.0833333h; Inert atmosphere; Stage #2: With Oxone In tert-butyl methyl ether; water; isopropyl alcohol at 22℃; for 4h; Inert atmosphere; Further stages; | 68% |
| With iodine; mercury(II) oxide Man laesst auf das entstandene Jodhydrin AgNO3 oder HgO einwirken; |
| Conditions | Yield |
|---|---|
| With iron(III) chloride; palladium(II) trifluoroacetate; sodium 2,2,2-trifluoroacetate In water; acetonitrile at 30℃; Temperature; Wacker-Tsuji Olefin Oxidation; Inert atmosphere; Darkness; | 92% |
| Multi-step reaction with 2 steps 1: yellow HgO; absolute methanol; iodine 2: alcoholic potash / Durch Einw. von 20prozentiger Schwefelsaeure das Reaktionsprodukt View Scheme | |
| Multi-step reaction with 2 steps 1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 0 - 20 °C / Inert atmosphere; Schlenk technique 2: Rh((1,8-bis(imidazolin-2-ylidene)-3,6-di(tert-butyl)carbazolide)homoallyl) / benzene-d6 / 2 h / 20 °C / Inert atmosphere; Schlenk technique View Scheme |
- 122-84-9
4-methoxybenzyl methyl ketone
| Conditions | Yield |
|---|---|
| With SO3H silica gel In methanol at 50℃; for 2h; Inert atmosphere; | 92% |
- 98236-12-5
1-(2-Iodo-1-methoxy-1-methyl-ethyl)-4-methoxy-benzene
- 122-84-9
4-methoxybenzyl methyl ketone
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 1h; | 90% |
- 94169-18-3
1-(4-Methoxy-phenyl)-propan-2-one O-methyl-oxime
- 122-84-9
4-methoxybenzyl methyl ketone
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol at 65℃; for 10h; | 90% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; potassium phosphate tribasic trihydrate In dimethyl sulfoxide at 90℃; for 20h; Inert atmosphere; | 89% |
- 65739-10-8
1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-2-ol
A
- 122-84-9
4-methoxybenzyl methyl ketone
B
- 103-79-7
1-phenyl-acetone
| Conditions | Yield |
|---|---|
| With 2,3,5-trimethyl-pyridine; [Ir(2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine)2(5,5'-bis(trifluoromethyl)-2,2'-bipyridyl)](PF6); thiophenol In dichloromethane at 20℃; Sealed tube; Inert atmosphere; Irradiation; | A 5% B 89% |
| Conditions | Yield |
|---|---|
| With potassium phosphate; 2-(2,6-dimethoxyphenyl)-1-methyl-3-(diphenylphosphino)-1H-indole; palladium diacetate at 90℃; for 18h; Inert atmosphere; Schlenk technique; | 88% |
| With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; 2-methoxy-6-(N-methyl-N-phenyl-amino)phenyl(dicyclohexyl)phosphine; caesium carbonate at 90℃; for 24h; Kinetics; Reagent/catalyst; Inert atmosphere; Schlenk technique; Sealed tube; | 84% |
| With 2-methoxy-6-(N-methyl-N-phenyl-amino)phenyl(dicyclohexyl)phosphine; palladium cinnamyl chloride; caesium carbonate at 90℃; for 12h; Schlenk technique; Inert atmosphere; | 84% |
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Specification
The IUPAC name of Anisic ketone is 1-(4-methoxyphenyl)propan-2-one. With the CAS registry number 122-84-9, it is also named as 4-Methoxyphenylacetone. The product's categories are Aromatic Ketones (substituted); API Intermediates; Aromatics; Miscellaneous Reagents. Besides, it is pale yellow liquid, which should be stored in ventilated, dry place. In addition, its molecular formula is C10H12O2 and molecular weight is 164.20.
The other characteristics of this product can be summarized as: (1)EINECS: 204-578-7; (2)ACD/LogP: 1.35; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.35; (5)ACD/LogD (pH 7.4): 1.35; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.501; (11)Molar Refractivity: 47.14 cm3; (12)Molar Volume: 159.8 cm3; (13)Polarizability: 18.68×10-24cm3; (14)Surface Tension: 33.7 dyne/cm; (15)Density: 1.027 g/cm3; (16)Flash Point: 101.7 °C; (17)Melting Point: <-15 °C; (18)Enthalpy of Vaporization: 50.61 kJ/mol; (19)Boiling Point: 268 °C at 760 mmHg; (20)Vapour Pressure: 0.00789 mmHg at 25 °C.
Preparation of Anisic ketone: this chemical can be prepared by 1-(2-Iodo-1-methoxy-1-methyl-ethyl)-4-methoxy-benzene.
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This reaction needs m-Chloroperbenzoic acid and CH2Cl2 at temperature of 0 °C. The reaction time is 1 hour. The yield is 90 %.
Uses of Anisic ketone: this chemical is used as pharmaceutical intermediate. Similarly, it can react with Benzylamine to get Benzyl-[2-(4-methoxy-phenyl)-1-methyl-ethyl]-amine.
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This reaction needs H2, Pt-C and Ethanol. The yield is 99 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please do not breathe vapour. And you should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)SMILES: COc1ccc(CC(C)=O)cc1
(2)InChI: InChI=1/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
(3)InChIKey: WFWKNGZODAOLEO-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
(5)Std. InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 560mg/kg (560mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: TREMOR BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Journal of Pharmaceutical Sciences. Vol. 60, Pg. 799, 1971. |
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 857, 1979. | |
| rat | LD50 | oral | 3330mg/kg (3330mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: TREMOR BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Food and Cosmetics Toxicology. Vol. 17, Pg. 857, 1979. |