3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one

Basic Information

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CAS Number

125-20-2

Molecular Formula

C28H30O4

Molecular Weight

430.54 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

248-254 °C<br />251-253 °C

Boiling Point

504.79°C (rough estimate)

Flash Point

74 °F

Solubility

ethanol: clarity passes test

Refractive Index

1.6400 (estimate)

SMILES

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Cc1cc(c(cc1C2(c3ccccc3C(=O)O2)c4cc(c(cc4C)O)C(C)C)C(C)C)O

InChI

InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3

InChIKey

LDKDGDIWEUUXSH-UHFFFAOYSA-N

LogP

6.423740000000007

pKa

9.70, 10.0(at 25℃)

Topological Polar Surface Area

66.76 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

636

Safety Information

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GHS Hazard Pictograms

H225

H319

H340

H360

H372

H373

Hazard Statement

H225 Highly Flammable liquid and vapor
Flammable liquids

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H340 May cause genetic defects
Germ cell mutagenicity

H360 May damage fertility or the unborn child
Reproductive toxicity

H372 Causes damage to organs through prolonged or repeated exposure
Specific target organ toxicity, repeated exposure

H373 Causes damage to organs through prolonged or repeated exposure
Specific target organ toxicity, repeated exposure

Hazard Class

Class 3 Class 3

Sensitiveness

Sensitive to humidity

Synonyms & References

English

Thymolphthalein
3,3-bis(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-1(3H)-Isobenzofuranone
3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-1(3h)-isobenzofuranon
thymolphtaleine
2',2''-DIMETHYL-5,5''-DI-ISO-PROPYLPHENOLPHTHALEIN
5',5''-DIISOPROPYL-2',2''-DIMETHYLPHENOLPHTHALEIN
5',5''-DIISOPROPYL-2',2''-DIMETHYLPHENOLPHTHALIEN
THYMOLPHTHALEIN PH INDICATOR GR ACS
Thymolphthalein,indicator,pure250GR
Thymolphthalein,indicator,pure50GR
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
3,3-Bis(4-hydroxy-2-Meth-yl-5-isopropylphenyl)phthalide
5′,5″-Diisopropyl-2′,2″-diMethylphenolphth- alein
DithyMolphthalide
IND
indicator
ThyMolphthalein 
ThyMolphthalein, ACS reagent
3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalide
VEGP
Nsc2186
ThymolphthaleinGr
TIMTEC-BB SBB008946
THYMOLPHTHALEIN, ACS
Thymolphthalein p.a.
indicator,pure10GR
TP

MDL Number

MFCD00005909

Customs Code

29322980

FAQ

What is 3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2)?

3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2) is a synthetic organic compound with a benzofuran scaffold. It contains hydroxyl and isopropyl groups, making it a phenolic derivative. Its molecular structure includes multiple aromatic rings and functional groups, contributing to its chemical reactivity and potential applications in specialized industries.

What are the main uses of 3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2)?

This compound is primarily used in pharmaceutical research as a potential precursor for drug development, particularly in antifungal and anti-inflammatory agents. It also finds applications in the chemical industry for synthetic processes and may be utilized in specialty coatings or materials. Research studies often explore its properties for use in organic synthesis and functional chemical compounds.

Is 3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2) safe?

3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2) is generally considered safe when handled properly. However, it requires standard safety precautions, such as wearing gloves and safety goggles, and working in a well-ventilated area. While it is not classified as highly toxic, long-term exposure or improper handling may pose health risks, necessitating adherence to OSHA guidelines and chemical safety protocols.

How should 3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2) be stored?

Store 3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 125-20-2) in a cool, dry, and dark place, ideally at 2-8°C. Keep it in airtight containers to prevent moisture and light exposure, which may affect its stability. Ensure proper labeling and secure storage to avoid accidental contamination or exposure.