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| CAS No.: | 39151-19-4 |
|---|---|
| Name: | 3',5'-Dimethoxyacetophenone |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Acetophenone,3',5'-dimethoxy- (6CI,7CI);1-(3,5-Dimethoxyphenyl)ethanone;3,5-Dimethoxyacetophenone;3',5'-Dimethoxyacetophenone;NSC 46884; |
| EINECS: | 254-322-3 |
| Density: | 1.066 g/cm3 |
| Melting Point: | 33-34 °C(lit.) |
| Boiling Point: | 290.5 °C at 760 mmHg |
| Flash Point: | 109 °C |
| Solubility: | Insoluble in water. |
| Appearance: | white to light yellow crystals or crystalline powder |
| Safety: | 24/25 |
| PSA: | 35.53000 |
| LogP: | 1.90640 |
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Specification
The Ethanone,1-(3,5-dimethoxyphenyl)-, with CAS registry number 39151-19-4, belongs to the following product categories: (1)Terbutaline Bambuterol; (2)C10; (3)Carbonyl Compounds; (4)Ketones. It has the systematic name of 1-(3,5-dimethoxyphenyl)ethanone. When use this chemical, avoid contact with skin and eyes.
Physical properties of Ethanone,1-(3,5-dimethoxyphenyl)-: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.25; (6)ACD/BCF (pH 7.4): 16.25; (7)ACD/KOC (pH 5.5): 256.09; (8)ACD/KOC (pH 7.4): 256.09; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 49.63 cm3; (15)Molar Volume: 168.9 cm3; (16)Polarizability: 19.67×10-24cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Enthalpy of Vaporization: 52.99 kJ/mol; (19)Vapour Pressure: 0.00206 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-Dimethoxystyrene. This reaction will need reagents t-butylhydroperoxide, palladium(II) bis(diketonate) and solvents benzene, various solvent(s). The reaction temperature is 56 ℃. The yield is about 80%.
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Uses of Ethanone,1-(3,5-dimethoxyphenyl)-: it can be used to produce 2'-bromo-3',5'-dimethoxyacetophenone. This reaction will need reagents KBr, 18-crown-6, MCPBA and solvent CH2Cl2. The yield is about 65%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(OC)cc(OC)c1)C
(2)InChI: InChI=1/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
(3)InChIKey: YJKHOUIVWKQRSL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
(5)Std. InChIKey: YJKHOUIVWKQRSL-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | Japanese Kokai Tokyo Koho Patents. Vol. #95-206642, |