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| CAS No.: | 98-86-2 |
|---|---|
| Name: | 1 -Phenyl-1 -ethanone |
| Molecular Structure: | |
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| Formula: | C8H8O |
| Molecular Weight: | 120.151 |
| Synonyms: | FEMA No. 2009;RCRA waste number U004;Ketone, methyl phenyl;Ketone, methyl phenyl-;1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H;Ethanone,1-phenyl-;Benzoyl methide;FEMA Number 2009;Acetylbenzol;Hypnone;Hypnon;Acetofenon [Czech];Benzoylmethide;Acetophenon;Phenyl methyl ketone;Acetylbenzene;Benzene, acetyl-;1-Phenyl-1-ethanone;1-Phenylethanone;USAF EK-496;Methyl phenyl ketone;RCRA waste no. U004;Acteophone;Acetophenone , 98%;Acetophenone PG , 99%; |
| EINECS: | 202-708-7 |
| Density: | 0.993 g/cm3 |
| Melting Point: | 19-20 °C(lit.) |
| Boiling Point: | 202 °C at 760 mmHg |
| Flash Point: | 80.9 °C |
| Solubility: | 5.5 g/L (20 °C) in water |
| Appearance: | clear to light yellow liquid |
| Hazard Symbols: |
 Xn, T, F
|
| Risk Codes: | 22-36-63-43-36/37/38-23/24/25-45-39/23/24/25-11 |
| Safety: | 26-36/37-24/25-23-53-45-16-7 |
| Transport Information: | UN 1593 6.1/PG 3 |
| PSA: | 17.07000 |
| LogP: | 1.88920 |
styrene
acetophenone
| Conditions | Yield |
|---|---|
| With N,N-dimethylpyrrolidinium formate; dihydrogen peroxide; palladium dichloride In water at 60℃; for 3h; Wacker oxidation; | 100% |
| With tert.-butylhydroperoxide; C21H19N5Pd(2+)*2BF4(1-) In decane; acetonitrile at 45℃; for 12h; Kinetics; Wacker Oxidation; | 100% |
| With water; oxygen In methanol; dimethyl sulfoxide at 80℃; under 1520.1 Torr; for 20h; Catalytic behavior; Reagent/catalyst; Solvent; Pressure; Wacker Oxidation; Autoclave; | 99% |
| Conditions | Yield |
|---|---|
| With iron(III) chloride; air; water; 1,2-dichloro-ethane at 75℃; for 96h; regioselective reaction; | 100% |
| With hydrogenchloride | |
| With sulfuric acid at 60℃; |
| Conditions | Yield |
|---|---|
| With potassium permanganate; iron(III) chloride In acetone at -78 - 20℃; for 16h; | 100% |
| With potassium bromate; cerium(IV) oxide In 1,4-dioxane; water; acetic acid at 95℃; for 1h; | 100% |
| With cerium(IV) triflate; water In acetonitrile at 20℃; for 19.5h; | 99.7% |
1-Phenylethanol
acetophenone
| Conditions | Yield |
|---|---|
| With acetone; zirconic acid at 150℃; | 100% |
| With silica gel; copper(II) nitrate In tetrachloromethane for 0.25h; Zn(NO3)2; | 100% |
| With tetrakis(pyridine)silver dichromate In benzene for 0.5h; Heating; | 100% |
| Conditions | Yield |
|---|---|
| With 4-phenylnaphthalene-1,2-dione In acetonitrile at 80℃; Temperature; Reagent/catalyst; | 100% |
| With iodine; mercury(II) oxide In dichloromethane at 20℃; for 1h; Oxidation; | 98% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; laccasefrom Trametes versicolor; oxygen In water at 30℃; pH=4.5; Enzymatic reaction; | 97% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 0 - 20℃; Friedel-Crafts Acylation; Inert atmosphere; | 100% |
| With iron(III) oxide at 20℃; for 0.166667h; Friedel Crafts acylation; regioselective reaction; | 98% |
| With zinc at 60 - 62℃; for 0.00833333h; Friedel-Crafts acylation; microwave irradiation; | 95% |
| Conditions | Yield |
|---|---|
| With mercuric triflate; water; tetramethylurea In dichloromethane; acetonitrile at 20℃; for 12h; | 100% |
| With Au nanoparticles covalently bonded to HS/SO3H functionalized periodic mesoporous organosilica (Et) at 70℃; for 1.5h; neat (no solvent); | 100% |
| With water at 59.84℃; for 24h; Ionic liquid; | 100% |
| Conditions | Yield |
|---|---|
| With oxygen; 1,4-dimethoxybezene In acetonitrile for 12h; Mechanism; Ambient temperature; Irradiation; further substrates; | 100% |
| With dihydrogen peroxide In water at 75℃; for 6h; | 100% |
| With 1H-imidazole; sodium periodate; MnCl-TPP-(PEO750)4 In water; acetonitrile at 20℃; for 24h; | 99% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; iodine; sodium dodecyl-sulfate In water at 20℃; for 0.5h; Micellar solution; | 100% |
| With silica gel; copper(II) nitrate In tetrachloromethane for 0.416667h; Ambient temperature; | 98% |
| With ammonium persulfate; Montmorillonite K-10 clay for 0.0333333h; microwave irradiation; | 98% |
| Conditions | Yield |
|---|---|
| With 2,2'-bipyridylchromium peroxide In benzene for 0.25h; Heating; | 100% |
| With 2,2'-bipyridylchromium peroxide In benzene for 0.25h; Product distribution; Heating; effect of various chromium(VI) based oxidants; | 100% |
| With 1-benzyl-4-aza-1-azoniabiyclo<2.2.2>octane peroxodisulfate In acetonitrile for 0.25h; Heating; | 100% |
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The Acetophenone, with the CAS registry number 98-86-2, is also known as alpha-Acetophenone;Methyl Phenyl Ketone;Phenyl methyl ketone.It belongs to the product categories of Pharmaceutical Intermediates.Its EINECS number is 202-708-7. This chemical's molecular formula is C8H8O and molecular weight is 120.15. What's more,Its systematic name is Ethanone,1-phenyl-.The Acetophenone is Stable,Incompatible with strong oxidizing agents, strong bases, strong reducing agents. Combustible.Acetophenone is used as precursor to resins and styrene. It also is used in pharmaceutical and related areas. Acetophenone is a raw material for the synthesis of some pharmaceuticals. Acetophenone is used to create fragrances that resemble almond, cherry, honeysuckle, jasmine, and strawberry.
Physical properties about Acetophenone are: (1)ACD/LogP: 1.674; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 11.02; (6)ACD/BCF (pH 7.4): 11.02; (7)ACD/KOC (pH 5.5): 193.87; (8)ACD/KOC (pH 7.4): 193.87; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 36.281 cm3; (14)Molar Volume: 120.964 cm3; (15)Surface Tension: 34.1689987182617 dyne/cm; (16)Density: 0.993 g/cm3; (17)Flash Point: 80.943 °C; (18)Enthalpy of Vaporization: 43.821 kJ/mol; (19)Boiling Point: 201.999 °C at 760 mmHg; (20)Vapour Pressure: 0.29899999499321 mmHg at 25°C.
When you are using Acetophenone, please be cautious about it as the following:(1)Harmful Toxic Highly Flammable; (2)Harmful if swallowed; (3)Highly Flammable; (4)Irritating to the eyes; (5)May cause sensitization by skin contact; (6)Possible risk of harm to the unborn child; (7)Toxic by inhalation, in contact with skin and if swallowed ; (8)Irritating to eyes, respiratory system and skin; (9)Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed; (10)Keep container tightly closed; (11)Keep away from sources of ignition - No smoking ; (12)Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); (13)In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); (14)Avoid exposure - obtain special instruction before use; (15)Avoid contact with skin and eyes; (16)Wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(=O)c1ccccc1;
(2)Std. InChI:InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 ;
(3)Std. InChIKey:KWOLFJPFCHCOCG-UHFFFAOYSA-N.
The toxicity data of Acetophenone as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 20mL/kg (20mL/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944. | |
| mammal (species unspecified) | LC50 | inhalation | 1200mg/m3 (1200mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
| mammal (species unspecified) | LD50 | oral | 2700mg/kg (2700mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | oral | 740mg/kg (740mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(8), Pg. 53, 1982. | |
| mouse | LDLo | subcutaneous | 330mg/kg (330mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | "Pharmakologische Prufung von Analgetika, Dissertation," Herrlen, G., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1933Vol. -, Pg. -, 1933. |
| rabbit | LD50 | skin | 15900uL/kg (15.9mL/kg) | Union Carbide Data Sheet. Vol. 12/27/1971, | |
| rat | LC | inhalation | > 210ppm/8H (210ppm) | Union Carbide Data Sheet. Vol. 12/27/1971, | |
| rat | LD50 | oral | 815mg/kg (815mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(8), Pg. 53, 1982. |
