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| CAS No.: | 5653-42-9 |
|---|---|
| Name: | 6,7-DiMethoxy-isochroMan-1,3-dione |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C11H10O5 |
| Molecular Weight: | 222.197 |
| Synonyms: | 6,7-Dimethoxyisochroman-1,3-dione; |
| EINECS: | 1312995-182-4 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 175 °C |
| Boiling Point: | 415.338 °C at 760 mmHg |
| Flash Point: | 189.164 °C |
| PSA: | 61.83000 |
| LogP: | 0.94330 |
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Specification
The 1H-2-Benzopyran-1,3(4H)-dione,6,7- dimethoxy-, with the CAS registry number 5653-42-9, is also known as 6,7-Dimethoxy-1H-isochromene-1,3(4H)-dione. This chemical's molecular formula is C11H10O5 and molecular weight is 222.19. What's more, its IUPAC name is called 6,7-Dimethoxy-4H-isochromene-1,3-dione.
Physical properties about 1H-2-Benzopyran-1,3(4H)-dione,6,7- dimethoxy- are: (1)ACD/LogP: 0.322; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 35.68; (8)ACD/KOC (pH 7.4): 35.68; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 53.651 cm3; (15)Molar Volume: 168.306 cm3; (16)Polarizability: 21.269×10-24cm3; (17)Surface Tension: 46.895 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 189.164 °C; (20)Enthalpy of Vaporization: 66.841 kJ/mol; (21)Boiling Point: 415.338 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(=O)Cc2cc(OC)c(OC)cc12
(2) InChI: InChI=1S/C11H10O5/c1-14-8-3-6-4-10(12)16-11(13)7(6)5-9(8)15-2/h3,5H,4H2,1-2H3
(3) InChIKey: AATKSLBQUSPGJS-UHFFFAOYSA-N