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

Basic Information

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CAS Number

596-27-0

Molecular Formula

C22H18O4

Molecular Weight

346.4 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

Basic Physical Properties

Melting Point

223-225 ºC

Boiling Point

401.12°C (rough estimate)

Solubility

Solubility Slightly soluble in water; soluble in ethanol

Refractive Index

1.4400 (estimate)

SMILES

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CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O

InChI

InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3

InChIKey

CPBJMKMKNCRKQB-UHFFFAOYSA-N

LogP

4.17690

pKa

9.40(at 25℃)

Complexity

506

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

BRN 0310554
O-CRESOLPHTHALEIN [MI]
CRESOLPHTHALEIN, O-
MLS000522129
DTXSID9060491
3,3-Bis(4-hydroxy-3-methylphenyl)-1(3H)-isobenzofuranone
EU-0098536
D89241
3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one #
o-Cresolphthalein
5-18-04-00193 (Beilstein Handbook Reference)
GTPL13024
3,3'-Dimethylphenolphthalein
3,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1-one
MFCD00005912
W-105311
Q15634165
3,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1(3H)-one
1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-
o-Cresolphthalein, indicator grade
596-27-0
A832391
J-610030
ORTHO-CRESOLPHTHALEIN
AO/854
InChI=1/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H
SCHEMBL404777
3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
AKOS015903192
3,3-bis(4-hydroxy-3-methyl-phenyl)isobenzofuran-1-one
3,3-Bis(4-hydroxy-m-tolyl)phthalide

MDL Number

MFCD00005912

Customs Code

2932209090

FAQ

What is 3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0)?

3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0) is a synthetic organic compound with the chemical formula C21H18O5. It features a benzofuran ring substituted with two 4-hydroxy-3-methylphenyl groups and a ketone functional group. The compound is typically a solid with low solubility in water but moderate solubility in organic solvents. It is used as an intermediate in pharmaceutical and chemical synthesis due to its structural versatility.

What are the main uses of 3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0)?

3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0) is primarily used in pharmaceutical research as a building block for drug development, particularly in compounds targeting neurodegenerative diseases. It also serves in industrial applications for polymer synthesis and as a precursor in organic chemistry. Additionally, it is studied for potential antioxidant and anti-inflammatory properties in research settings.

Is 3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0) safe?

3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0) is generally considered safe when handled properly. However, it may cause skin or eye irritation upon contact. Precautions include wearing protective gloves, goggles, and a lab coat, and working in a well-ventilated area. Safety data sheets (SDS) recommend avoiding inhalation and ingestion. Always follow standard chemical safety protocols for handling.

How should 3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0) be stored?

3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1(3H)-one (CAS: 596-27-0) should be stored in a tightly sealed container in a cool, dry, and dark place to maintain stability. It is sensitive to moisture and light, so storage conditions should avoid exposure to these factors. Keep at 2-8°C and ensure it is protected from air and heat. Regularly check for signs of degradation.