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| CAS No.: | 2040-04-2 |
|---|---|
| Name: | 2',6'-Dimethoxyacetophenone |
| Article Data: | 33 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Acetophenone,2,6-dimethoxy- (3CI);Acetophenone, 2',6'-dimethoxy- (6CI,7CI,8CI);2',6'-Dimethoxyacetophenone; |
| EINECS: | 218-034-1 |
| Density: | 1.066 g/cm3 |
| Melting Point: | 68-70 °C(lit.) |
| Boiling Point: | 313.7 °C at 760 mmHg |
| Flash Point: | 111.3 °C |
| Appearance: | crystal |
| Safety: | 22-24/25 |
| PSA: | 35.53000 |
| LogP: | 1.90640 |
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Specification
This chemical is called 2',6'-Dimethoxyacetophenone, and its IUPAC name is 1-(2,6-dimethoxyphenyl)ethanone. With the molecular formula of C10H12O3, its molecular weight is 180.20. The CAS registry number of this chemical is 2040-04-2, and its product categories are Aromatic Acetophenones & Derivatives (substituted); C10; Carbonyl Compounds; Ketones. In additon, this chemical is crystal.
Other characteristics of the 2',6'-Dimethoxyacetophenone can be summarised as followings: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.69; (6)ACD/BCF (pH 7.4): 18.69; (7)ACD/KOC (pH 5.5): 283.08; (8)ACD/KOC (pH 7.4): 283.08; (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)Density: 1.066 g/cm3; (19)Flash Point: 111.3 °C; (20)Enthalpy of Vaporization: 55.48 kJ/mol; (21)Boiling Point: 313.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000488 mmHg at 25°C.
Production method of this chemical: The 2',6'-Dimethoxyacetophenone could be obtained the reactants of acetyl chloride and (2,6-dimethoxyphenyl)trimethylsilane. This reaction needs the reagent of AlCl3, and the solvent of CH2Cl2. The yield is 95 %. In addition, this reaction should be taken for 2 hours at the temperature of -40 °C.
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Uses of this chemical: The 1-(2-hydroxy-6-methoxy-phenyl)-ethanone could be obtained by the reactant of 2',6'-Dimethoxyacetophenone. This reaction needs the reagent of AlCl3 and diethyl ether.
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When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1c(OC)cccc1OC)C
2.InChI: InChI=1/C10H12O3/c1-7(11)10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3
3.InChIKey: XEUGKOFTNAYMMX-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, |