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| CAS No.: | 122-00-9 |
|---|---|
| Name: | 4'-Methylacetophenone |
| Article Data: | 989 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H10O |
| Molecular Weight: | 134.178 |
| Synonyms: | p-Acetyltoluene;p-Methylacetophenone;p-Tolyl methyl ketone;4-Methylacetophenone;Acetophenone,4'-methyl- (8CI);1-(4-Methylphenyl)-1-ethanone;1-(4-Methylphenyl)ethanone;1-(4-Tolyl)ethanone;1-Acetyl-4-methylbenzene;1-p-Tolylethanone;4-Acetyltoluene;4-Methylhypnone;4-Methylphenyl methyl ketone;Melilotal;Methyl 4-methylphenyl ketone;Methyl p-tolylketone;NSC 9401;4'-Methylacetophenone; |
| EINECS: | 204-514-8 |
| Density: | 1.005 g/cm3 |
| Melting Point: | 45-49 °C(lit.) |
| Boiling Point: | 210.996 °C at 760 mmHg |
| Flash Point: | 85.086 °C |
| Solubility: | water: 0.37 g/L (15 °C) |
| Appearance: | Clear light yellow to yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-27-36/37/39-24/25-23 |
| Transport Information: | UN 1325 4.1/PG 2 |
| PSA: | 17.07000 |
| LogP: | 2.19760 |
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| Conditions | Yield |
|---|---|
| With AcrH2; perchloric acid; tris(2,2’-bipyridine)ruthenium(II) In acetonitrile at 298℃; for 8h; Irradiation; | 100% |
| With AcrH2; perchloric acid; tris(2,2’-bipyridine)ruthenium(II) In acetonitrile at 298℃; for 8h; Quantum yield; Mechanism; Irradiation; Electron-Transfer Rate Constants ;; | 100% |
| With ammonium chloride; zinc In ethanol at 80℃; for 0.00833333h; microwave irradiation; | 99% |
| Conditions | Yield |
|---|---|
| With gold(III) tribromide; water at 200℃; for 0.333333h; microwave irradiation; | 100% |
| With water at 59.84℃; for 24h; Ionic liquid; | 100% |
| With iron(III) chloride; air; water; 1,2-dichloro-ethane at 75℃; for 30h; regioselective reaction; | 99% |
- 122-00-9
para-methylacetophenone
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide In acetone for 10h; Heating; | 100% |
| With phosphoric acid for 0.0166667h; microwave irradiation; | 76% |
| Conditions | Yield |
|---|---|
| With potassium permanganate; iron(III) chloride In acetone at -78 - 20℃; for 16h; | 100% |
| With tert.-butylhydroperoxide; 1-n-butyl-3-methylimidazolim bromide In water at 20℃; for 12h; | 92% |
| With oxygen In water for 4h; Reflux; | 90% |
| Conditions | Yield |
|---|---|
| (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane for 1h; Heating; | 100% |
| Conditions | Yield |
|---|---|
| With iodine; potassium carbonate In tert-butyl alcohol at 90℃; for 5h; | 99% |
| With silica-supported Jones reagent In dichloromethane for 0.00269444h; | 99.5% |
| With C53H46ClN3P2Ru; potassium tert-butylate; acetone at 56℃; under 750.075 Torr; for 0.166667h; Oppenauer Oxidation; | 99% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In chloroform at 0 - 20℃; Inert atmosphere; | 99% |
| With iron(III) oxide at 20℃; for 0.133333h; Friedel Crafts acylation; regioselective reaction; | 96% |
| With iron oxide In neat (no solvent) at 20℃; for 0.05h; Friedel-Crafts Acylation; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With water; oxygen In methanol; dimethyl sulfoxide at 80℃; under 1520.1 Torr; for 20h; Wacker Oxidation; Autoclave; | 98% |
| With tert.-butylhydroperoxide; C21H19N5Pd(2+)*2BF4(1-) In decane; acetonitrile at 45℃; for 12h; Wacker Oxidation; | 98% |
| With dihydrogen peroxide In water; acetonitrile at 55℃; for 12h; Wacker Oxidation; | 97% |
- 75-36-5
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toluene
A
- 122-00-9
para-methylacetophenone
B
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2-Methylacetophenone
| Conditions | Yield |
|---|---|
| With aluminium trichloride; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride at 20℃; for 1h; | A 98% B 1% |
| iron oxide for 6h; Ambient temperature; Yield given; | A n/a B 3% |
| With silver trifluoromethanesulfonate 1) CH2Cl2, -50 deg C, 15 h, 2) CH2Cl2, -40 deg C, 2,5 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With water; oxygen In acetonitrile at 60℃; under 760.051 Torr; for 2h; Autoclave; Green chemistry; | 97% |
| With sodium nitrite In water; acetonitrile at 40℃; for 1.33333h; | 97% |
| With Dess-Martin periodane In dichloromethane; water for 0.25h; | 96% |
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Consensus Reports
Standards and Recommendations
Specification
The 4'-Methylacetophenone, with the CAS registry number 122-00-9, has the IUPAC name of 1-(4-methylphenyl)ethanone. For being a kind of colorless oily liquid with a similar smell of acetophenone. This chemical is soluble in ethanol, slightly soluble in propylene glycol and mineral oil while insoluble in water. This chemical can be used as intermediates of spice, herbicides and used in organic synthesis.
Physical properties about 4'-Methylacetophenone are: (1)ACD/LogP: 1.998; (2)ACD/LogD (pH 5.5): 2.00; (3)ACD/LogD (pH 7.4): 2.00; (4)ACD/BCF (pH 5.5): 19.42; (5)ACD/BCF (pH 7.4): 19.42; (6)ACD/KOC (pH 5.5): 290.86; (7)ACD/KOC (pH 7.4): 290.86; (8)#H bond acceptors:1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.511; (11)Molar Refractivity: 41.106 cm3; (12)Molar Volume: 137.239 cm3; (13)Polarizability: 16.296 10-24cm3; (14)Surface Tension: 33.4720001220703 dyne/cm; (15)Density: 0.978 g/cm3; (16)Flash Point: 85.086 °C; (17)Enthalpy of Vaporization: 44.728 kJ/mol; (18)Boiling Point: 210.996 °C at 760 mmHg; (19)Vapour Pressure: 0.187000006437302 mmHg at 25°C
Preparation of 4'-Methylacetophenone: 1-p-tolyl-ethanol could react to produce 4'-Methylacetophenone. This reaction could happen in the presence of the reagent of Cr2O3-H2SO4.
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Uses of 4'-Methylacetophenone: 4'-Methylacetophenone could react with morpholine to produce 4-(p-tolyl-thioacetyl)-morpholine. This reaction could happen in the presence of the reagent of sulfur.
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When you are dealing with this chemical, you should be cautious. This is a kind of harmful chemical which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and then try to avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C
(2)InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
(3)InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 1400mg/kg (1400mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 933, 1974. |