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| CAS No.: | 2161-85-5 |
|---|---|
| Name: | 4,6-DIACETYLRESORCINOL |
| Article Data: | 62 |
| Molecular Structure: | |
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| Formula: | C10H10O4 |
| Molecular Weight: | 194.187 |
| Synonyms: | Resorcinol,4,6-diacetyl- (6CI,7CI,8CI);1,3-Diacetyl-4,6-dihydroxybenzene;2',4'-Dihydroxy-5'-acetylacetophenone;4,6-Diacetyl-1,3-benzenediol;4,6-Diacetylresorcinol;5'-Acetyl-2',4'-dihydroxyacetophenone;Resdiacetophenone;Resodiacetophenone;1-(5-Acetyl-2,4-dihydroxyphenyl)ethanone;1,1'-(4,6-Dihydroxy-1,3-phenylene)bisethan-1-one; |
| EINECS: | 218-482-8 |
| Density: | 1.3g/cm3 |
| Melting Point: | 178-180 °C(lit.) |
| Boiling Point: | 399.9 °C at 760 mmHg |
| Flash Point: | 209.8 °C |
| Appearance: | Off-white powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 74.60000 |
| LogP: | 1.50300 |
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Specification
The Ethanone,1,1'-(4,6-dihydroxy-1,3-phenylene)bis-, with the CAS registry number 2161-85-5, is also known as 4,6-Diacetyl-1,3-benzenediol. It belongs to the product category of Aromatic Acetophenones & Derivatives (substituted). Its EINECS number is 218-482-8. This chemical's molecular formula is C10H10O4 and molecular weight is 194.18. What's more, its IUPAC name is 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone. It should be protected from oxides and light.
Physical properties of Ethanone,1,1'-(4,6-dihydroxy-1,3-phenylene)bis- are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 118.93; (6)ACD/BCF (pH 7.4): 88.98; (7)ACD/KOC (pH 5.5): 1063.08; (8)ACD/KOC (pH 7.4): 795.41; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 50.07 cm3; (15)Molar Volume: 149.3 cm3; (16)Polarizability: 19.85×10-24cm3; (17)Surface Tension: 55.5 dyne/cm ; (18)Density: 1.3 g/cm3; (19)Flash Point: 209.8 °C; (20)Enthalpy of Vaporization: 67.6 kJ/mol; (21)Boiling Point: 399.9 °C at 760 mmHg; (22)Vapour Pressure: 5.74E-07 mmHg at 25°C.
Preparation of Ethanone,1,1'-(4,6-dihydroxy-1,3-phenylene)bis-: this chemical can be prepared by acetyl chloride and benzene-1,3-diol at the temperature of 150 °C. This reaction will need catalyst anhydrous ferric chloride with the reaction time of 15 hours. The yield is about 60%.
bis-.jpg)
Uses of Ethanone,1,1'-(4,6-dihydroxy-1,3-phenylene)bis-: it can be used to produce 4,6-diacetyl-2-bromo-resorcinol by heating. It will need reagent N-bromosuccinimide and solvent dioxane with the reaction time of 10 hours. The yield is about 97%.
bis-.jpg)
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC(=C(C=C1O)O)C(=O)C
(2)InChI: InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3
(3)InChIKey: GEYCQLIOGQPPFM-UHFFFAOYSA-N