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98-86-2

Basic Information
CAS No.: 98-86-2
Name: 1 -Phenyl-1 -ethanone
Article Data: 4439
Molecular Structure:
Molecular Structure of 98-86-2 (1 -Phenyl-1 -ethanone)
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: HarmfulXn,ToxicT,FlammableF
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
Synthetic route
98-86-2

acetophenone

Conditions
ConditionsYield
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%
618-34-8

1-chlorostyrene

98-86-2

acetophenone

Conditions
ConditionsYield
With iron(III) chloride; air; water; 1,2-dichloro-ethane at 75℃; for 96h; regioselective reaction;100%
With hydrogenchloride
With sulfuric acid at 60℃;
100-41-4

ethylbenzene

98-86-2

acetophenone

Conditions
ConditionsYield
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%
98-85-1, 13323-81-4

1-Phenylethanol

98-86-2

acetophenone

Conditions
ConditionsYield
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%
618-36-0

rac-methylbenzylamine

98-86-2

acetophenone

Conditions
ConditionsYield
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%
75-36-5

acetyl chloride

71-43-2

benzene

98-86-2

acetophenone

Conditions
ConditionsYield
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%
536-74-3

phenylacetylene

98-86-2

acetophenone

Conditions
ConditionsYield
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%
98-83-9

isopropenylbenzene

98-86-2

acetophenone

Conditions
ConditionsYield
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%
6331-22-2

2-methyl-2-phenyl-[1,3]dithiane

98-86-2

acetophenone

Conditions
ConditionsYield
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%
613-91-2

acetophenone oxime

98-86-2

acetophenone

Conditions
ConditionsYield
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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Specification

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.