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Name |
2-Propanone, 1-phenoxy- |
EINECS | 210-712-5 |
CAS No. | 621-87-4 | Density | 1.045 g/cm3 |
PSA | 26.30000 | LogP | 1.65440 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H10O2 | Boiling Point | 230.2 °C at 760 mmHg |
Molecular Weight | 150.177 | Flash Point | 85 °C |
Transport Information | N/A | Appearance | Clear light yellow liquid |
Safety | 45 | Risk Codes | 23 |
Molecular Structure | Hazard Symbols | T | |
Synonyms |
2-Propanone,phenoxy- (6CI,7CI);1-Phenoxy-2-propanone;1-Phenoxyacetone;Methylphenoxymethyl ketone;NSC 1876;Phenoxy-2-propanone;Phenoxyacetone;Phenoxymethyl methyl ketone; |
Article Data | 84 |
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. |