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| CAS No.: | 21086-65-7 |
|---|---|
| Name: | 4,5-DIMETHOXY-1,2-BENZOQUINONE |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C8H8O4 |
| Molecular Weight: | 168.149 |
| Synonyms: | 3,5-Cyclohexadiene-1,2-dione, 4,5-dimethoxy-;4,5-Dimethoxy-o-benzoquinone; |
| EINECS: | 244-205-5 |
| Density: | 1.24 g/cm3 |
| Melting Point: | 226-230 °C |
| Boiling Point: | 324.3 °C at 760 mmHg |
| Flash Point: | 146.2 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 52.60000 |
| LogP: | 0.19880 |
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- Total:8 Page 1 of 1 1
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Specification
The 3,4-Dimethoxycyclohexa-2,4-diene-1,6-dione, with the CAS registry number 21086-65-7, is also known as 3,5-Cyclohexadiene-1,2-dione, 4,5-dimethoxy-. It belongs to the product categories of Anthraquinones; Hydroquinones and Quinones. Its EINECS registry number is 244-205-5. This chemical's molecular formula is C8H8O4 and molecular weight is 168.15. What's more, both its IUPAC name and systematic name are the same which is called 4,5-Dimethoxycyclohexa-3,5-diene-1,2-dione.
Physical properties about 3,4-Dimethoxycyclohexa-2,4-diene-1,6-dione are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.62; (8)ACD/KOC (pH 7.4): 29.62; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 40.11 cm3; (15)Molar Volume: 135.5 cm3; (16)Surface Tension: 39.3 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 146.2 °C; (19)Enthalpy of Vaporization: 56.63 kJ/mol; (20)Boiling Point: 324.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000247 mmHg at 25 °C.
Preparation of 3,4-Dimethoxycyclohexa-2,4-diene-1,6-dione: this chemical can be prepared by 2-Dimethylaminomethyl-4,5-dimethoxy-phenol. This reaction needs reagent Fremy's salt and solvent CH2Cl2. The reaction time is 15 min. The yield is 90 %.
Uses of 3,4-Dimethoxycyclohexa-2,4-diene-1,6-dione: it is used to produce other chemicals. For example, it can react to get 4,5-Dimethoxy-benzene-1,2-diol. The reaction occurs with reagent LiAlH4, solvent tetrahydrofuran and other condition of heating for 2 hours. The yield is 76 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1/C=C(/OC)\C(\OC)=C/C1=O
(2) InChI: InChI=1/C8H8O4/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3
(3) InChIKey: DCNHYWSNHGOKHN-UHFFFAOYAO