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Propiophenone

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Name

Propiophenone

EINECS 202-257-6
CAS No. 93-55-0 Density 0.976 g/cm3
PSA 17.07000 LogP 2.27930
Solubility insoluble in water Melting Point 17-19 °C(lit.)
Formula C9H10O Boiling Point 217.999 °C at 760 mmHg
Molecular Weight 134.178 Flash Point 87.39 °C
Transport Information N/A Appearance colourless to light yellow liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 93-55-0 (Propiophenone) Hazard Symbols IrritantXi
Synonyms

1-Phenyl-1-propanone;Ethyl phenyl ketone;

Article Data 1174

Propiophenone Specification

The Propiophenone, with the CAS registry number 93-55-0 and EINECS registry number 202-257-6, has the systematic name and IUPAC name of 1-phenylpropan-1-one. And the molecular formula of this chemical is C9H10O. It is a kind of colourless to light yellow liquid, and belongs to the product categories of Organics and API intermediates.

The Propiophenone is an aryl ketone, and insoluble in water. It is usually used in the synthesis of ephedrine and propiophenone derivatives such as cathinone, and methcathinone. It is also used in the synthesis of aryl alkenes, such as phenylpropanoids. What's more, it is used as the intermediate of phenantoin and cholestanol.

The physical properties of Propiophenone are as following: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.183; (4)ACD/LogD (pH 7.4): 2.183; (5)ACD/BCF (pH 5.5): 26.869; (6)ACD/BCF (pH 7.4): 26.869; (7)ACD/KOC (pH 5.5): 367.012; (8)ACD/KOC (pH 7.4): 367.012; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 40.914 cm3; (15)Molar Volume: 137.471 cm3; (16)Polarizability: 16.219×10-24cm3; (17)Surface Tension: 34.117 dyne/cm; (18)Density: 0.976 g/cm3; (19)Flash Point: 87.39 °C; (20)Enthalpy of Vaporization: 45.438 kJ/mol; (21)Boiling Point: 217.999 °C at 760 mmHg; (22)Vapour Pressure: 0.129 mmHg at 25°C.

Preparation of Propiophenone: It can be prepared by propionic acid anhydride and benzene. The reaction will need the regerent AlCl3.

Propiophenone can be prepared by propionic acid anhydride and benzene

Uses of Propiophenone: It can react with 3-bromo-propene to produce 3-phenyl-hex-5-yn-3-ol. This reaction will need reagent amalgamated magnesium.

Propiophenone can react with 3-bromo-propene to produce 3-phenyl-hex-5-yn-3-ol

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC(=O)c1ccccc1
(2)InChI: InChI=1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
(3)InChIKey: KRIOVPPHQSLHCZ-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 subcutaneous 2250mg/kg (2250mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 559, 1955.
rabbit LD50 skin 4490uL/kg (4.49mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LD50 oral 4490uL/kg (4.49mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.