1(3H)-Isobenzofuranone,3,3-bis(2,4,6-trihydroxy-3-methylphenyl)- supplier

Name
3,3-bis(2,4,6-trihydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one
EINECS
CAS No. 6295-55-2
Density 1.603 g/cm³
Solubility
Melting Point
Formula C₂₂H₁₈O₈
Boiling Point 666.4 °C at 760 mmHg
Molecular Weight 410.3735
Flash Point 237.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phthalide,3,3-bis(2,4,6-trihydroxy-m-tolyl)- (6CI,8CI);NSC 11880;
PSA
LogP

1(3H)-Isobenzofuranone,3,3-bis(2,4,6-trihydroxy-3-methylphenyl)- Specification

The 1(3H)-Isobenzofuranone, 3, 3-bis(2, 4, 6-trihydroxy-3-methylphenyl)-, with the CAS registry number of 6295-55-2, is also known as NSC 11880. This chemical's molecular formula is C₂₂H₁₈O₈ and molecular weight is 410.3735. What's more, its IUPAC name is 3, 3-Bis(2, 4, 6-trihydroxy-3-methylphenyl)-2-benzofuran-1-one.

Physical properties about are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 81.68 Å²; (7)Index of Refraction: 1.759; (8)Molar Refractivity: 105.28 cm³; (9)Molar Volume: 255.9 cm³; (10)Polarizability: 41.73×10^-24 cm³; (11)Surface Tension: 90.6 dyne/cm; (12)Density: 1.603 g/cm³; (13)Flash Point: 237.1 °C; (14)Enthalpy of Vaporization: 101.51 kJ/mol; (15)Boiling Point: 666.4 °C at 760 mmHg; (16)Vapour Pressure: 2.28E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(c2ccccc12)(c3c(O)cc(O)c(c3O)C)c4c(O)cc(O)c(c4O)C
(2) InChI: InChI=1/C22H18O8/c1-9-13(23)7-15(25)17(19(9)27)22(12-6-4-3-5-11(12)21(29)30-22)18-16(26)8-14(24)10(2)20(18)28/h3-8,23-28H,1-2H3
(3) InChIKey: HUZAMYGJSMPZHO-UHFFFAOYAR

Product Name

3,3-bis(2,4,6-trihydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one

1(3H)-Isobenzofuranone,3,3-bis(2,4,6-trihydroxy-3-methylphenyl)- Specification

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