Product Name

  • Name

    3,3-Bis(3,4-dihydroxyphenyl)isobenzofuran-1(3H)-one

  • EINECS
  • CAS No. 596-28-1
  • Density 1.546 g/cm3
  • Solubility
  • Melting Point
  • Formula C20H14O6
  • Boiling Point 658.7 °C at 760 mmHg
  • Molecular Weight 350.328
  • Flash Point 243.2 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 596-28-1 (3,3-Bis(3,4-dihydroxyphenyl)isobenzofuran-1(3H)-one)
  • Hazard Symbols
  • Synonyms Phthalide, 3,3-bis(3,4-dihydroxyphenyl)-;3,3-Bis(3,4-dihydroxyphenyl)isobenzofuran-1-one;1(3H)-Isobenzofuranone,3,3-bis(3,4-dihydroxyphenyl)-;
  • PSA 107.22000
  • LogP 2.97130

Synthetic route

phthalic anhydride
85-44-9

phthalic anhydride

benzene-1,2-diol
120-80-9

benzene-1,2-diol

3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one
596-28-1

3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one

Conditions
ConditionsYield
With zinc(II) chloride at 140 - 150℃;
3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one
596-28-1

3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one

3,5-dibromo-4-hydroxysalicylic acid
3147-46-4

3,5-dibromo-4-hydroxysalicylic acid

(E)-3-Ureido-but-2-enoic acid ethyl ester
5435-44-9, 22243-66-9

(E)-3-Ureido-but-2-enoic acid ethyl ester

eosin y
15086-94-9

eosin y

Conditions
ConditionsYield
at 170℃;
...Expand
3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one
596-28-1

3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one

recorcinol
108-46-3

recorcinol

fluorescein
2321-07-5

fluorescein

Conditions
ConditionsYield
at 210 - 220℃;
3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one
596-28-1

3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one

diethylamine
109-89-7

diethylamine

2-(3,4,5,6-Tetrahydroxy-9H-fluoren-9-yl)-benzoic acid
103507-71-7

2-(3,4,5,6-Tetrahydroxy-9H-fluoren-9-yl)-benzoic acid

Conditions
ConditionsYield
at 145 - 150℃;
3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one
596-28-1

3,3-bis-(3,4-dihydroxy-phenyl)-3H-isobenzofuran-1-one

diethylamine
109-89-7

diethylamine

2-(3,6-Bis-ethylamino-4,5-dioxo-5,9-dihydro-4H-fluoren-9-yl)-N-ethyl-benzamide
103211-27-4

2-(3,6-Bis-ethylamino-4,5-dioxo-5,9-dihydro-4H-fluoren-9-yl)-N-ethyl-benzamide

Conditions
ConditionsYield
at 145 - 150℃;

Pyrocatecholphthalein Specification

The CAS registry number of Pyrocatecholphthalein is 596-28-1. In addition, the molecular formula is C20H14O6 and the molecular weight is 350.32. The systematic name is 3,3-bis(3,4-dihydroxyphenyl)-2-benzofuran-1(3H)-one. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Pyrocatecholphthalein are: (1)ACD/LogP: 1.43; (2)ACD/LogD (pH 5.5): 1.43; (3)ACD/LogD (pH 7.4): 1.41; (4)ACD/BCF (pH 5.5): 7.14; (5)ACD/BCF (pH 7.4): 6.86; (6)ACD/KOC (pH 5.5): 142.17; (7)ACD/KOC (pH 7.4): 136.54; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 63.22 Å2; (12)Index of Refraction: 1.745; (13)Molar Refractivity: 91.87 cm3; (14)Molar Volume: 226.5 cm3; (15)Polarizability: 36.42 ×10-24cm3; (16)Surface Tension: 82.4 dyne/cm; (17)Density: 1.546 g/cm3; (18)Flash Point: 243.2 °C; (19)Enthalpy of Vaporization: 100.47 kJ/mol; (20)Boiling Point: 658.7 °C at 760 mmHg; (21)Vapour Pressure: 5.87E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(c2ccccc12)(c3ccc(O)c(O)c3)c4ccc(O)c(O)c4
(2)InChI: InChI=1/C20H14O6/c21-15-7-5-11(9-17(15)23)20(12-6-8-16(22)18(24)10-12)14-4-2-1-3-13(14)19(25)26-20/h1-10,21-24H
(3)InChIKey: QPFLFTVMWJJXKU-UHFFFAOYAS

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