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| CAS No.: | 531-88-4 |
|---|---|
| Name: | Nsc25379 |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H10O4 |
| Molecular Weight: | 194.187 |
| Synonyms: | 5,6-Dimethoxyphthalide;5,6-Dimethoxy-3H-isobenzofuran-1-one; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 155-157 °C |
| Boiling Point: | 403 °C at 760 mmHg |
| Flash Point: | 184.6 °C |
| PSA: | 44.76000 |
| LogP: | 1.37420 |
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- Total:28 Page 1 of 1 1
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Specification
The 1(3H)-Isobenzofuranone,5,6-dimethoxy-, with the CAS registry number 531-88-4, is also known as 5,6-Dimethoxyphthalide and 5,6-Dimethoxy-3H-isobenzofuran-1-one. This chemical's molecular formula is C10H10O4 and molecular weight is 194.184. What's more, its systematic name called 5,6-Dimethoxy-2-benzofuran-1(3H)-one.
Physical properties about this chemical are: (1)ACD/LogP: 0.86; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 44.76 Å2; (7)Index of Refraction: 1.547; (8)Molar Refractivity: 48.9 cm3; (9)Molar Volume: 154 cm3; (10)Surface Tension: 43.2 dyne/cm; (11)Density: 1.26 g/cm3; (12)Flash Point: 184.6 °C; (13)Enthalpy of Vaporization: 65.43 kJ/mol; (14)Boiling Point: 403 °C at 760 mmHg; (15)Vapour Pressure: 1.05E-06 mmHg at 25 °C.
Preparation of 1(3H)-Isobenzofuranone,5,6-dimethoxy-: this chemical can be prepared by 3,4-Dimethoxy-benzoic acid and Formaldehyde.
This reaction needs reagents HCl, NH4OH at temperature of 15–30 °C. The reaction time is 20 hours. The yield is 89%.
Uses of 1(3H)-Isobenzofuranone,5,6-dimethoxy-: it is used to produce other chemicals. For example, it is used to produce 1,2-Bis-hydroxymethyl-4,5-dimethoxy-benzene.
The reaction occurs with reagent LiAlH4 and solvent Tetrahydrofuran. The reaction time is 4 hours. The yield is 85%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OCc2cc(OC)c(OC)cc12
(2) InChI: InChI=1/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
(3) InChIKey: UKFAWRZYFYOXEG-UHFFFAOYAU