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1(3H)-Isobenzofuranone,5,6-dimethoxy-

  • Name 1(3H)-Isobenzofuranone,5,6-dimethoxy-
  • EINECSN/A
  • CAS No. 531-88-4
  • Density1.26 g/cm3
  • PSA44.76000
  • LogP1.37420
  • SolubilityN/A
  • Melting Point155-157 °C
  • FormulaC10H10O4
  • Boiling Point403 °C at 760 mmHg
  • Molecular Weight194.187
  • Flash Point184.6 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 531-88-4 (Nsc25379)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data4

1(3H)-Isobenzofuranone,5,6-dimethoxy- 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

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