PHENOXYACETONE

The 2-Propanone, 1-phenoxy-, with the CAS registry number 621-87-4, is also known as Phenoxyacetone. Its EINECS number is 210-712-5. This chemical's molecular formula is C₉H₁₀O₂ and molecular weight is 150.17. What's more, its systematic name is 2-Propanone, 1-phenoxy-. The product should be sealed and stored in containers which are placed in cool and dry places. It should be protected from oxidizers.

Physical properties of 2-Propanone, 1-phenoxy- are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 26.3 Å²; (9)Index of Refraction: 1.5; (10)Molar Refractivity: 42.22 cm³; (11)Molar Volume: 143.5 cm³; (12)Polarizability: 16.73×10^-24 cm³; (13)Surface Tension: 34.7 dyne/cm; (14)Density: 1.045 g/cm³; (15)Flash Point: 85 °C; (16)Enthalpy of Vaporization: 46.69 kJ/mol; (17)Boiling Point: 230.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0666 mmHg at 25°C.

Preparation: this chemical can be prepared by allyloxy-benzene at the temperature of 20 °C. This reaction will need reagents O₂, HClO₄ and solvent dimethylformamide with the reaction time of 5 hours. This reaction will also need catalysts Pd(OAc)₂, hydroquinone, iron phtalocyanide. The yield is about 47%.

Uses of 2-Propanone, 1-phenoxy-: it can be used to produce (S)-1-phenoxy-2-propanol at the temperature of 30 °C. It will need reagent Geotrichum candidum IFO 5767 and solvent H₂O with the reaction time of 1 day. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)COC1=CC=CC=C1
(2)InChI: InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
(3)InChIKey: QWAVNXZAQASOML-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LC50	inhalation	1620mg/m3/4H (1620mg/m3)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. OTS0545288.