4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol)

Basic Information

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CAS Number

76-61-9

Molecular Formula

C27H30O5S

Molecular Weight

466.6 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

221-224 °C (dec.)

Boiling Point

539.4°C (rough estimate)

Density

1.1413 (rough estimate)

Water Solubility

Soluble in alcohol and dilute alkali solutions. Insoluble in water.

Flash Point

36 °C

Solubility

0.11g/l

Refractive Index

1.5300 (estimate)

Vapor Pressure

0.0±1.7 mmHg at 25°C

SMILES

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CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

InChI

InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

InChIKey

PRZSXZWFJHEZBJ-UHFFFAOYSA-N

LogP

5.9722400000000055

pKa

Pka1:1.65(at 25℃)(PH=1.2 to 2.8) Pka2:8.9(at 25℃)(PH=8.0 to 9.6)

Topological Polar Surface Area

83.83000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 5

Complexity

751

Safety Information

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Stability

Stable. Combustible. Dust may form an explosive mixture with air. Incompatible with strong oxidizing agents.

Sensitiveness

Sensitive to humidity

Synonyms & References

English

THYMOL BLUE [MI]
Thymol blue
J-610074
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-
DTXSID5058800
Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
Thymolsulphonphthalein
4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol
STL264286
C27H30O5S
5-19-03-00462 (Beilstein Handbook Reference)
Q420396
NSC11238
PRZSXZWFJHEZBJ-UHFFFAOYSA-N
76-61-9
Thymolblau
Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-
BRN 0368036
EINECS 200-973-3
3,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione
Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide
Timolo blu
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide
Thymol blue; (6,6(3H-2,1-benzoxathiol-3-ylidene)dithymol,S,S-dioxide)
Phenol, 4,4'-(3H-2,1-benzoxathiol- 3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide
NSC-11238
NSC 11238
MFCD00005869
E70392
Thymol Bleu
Thymolsulfonephthalein

MDL Number

MFCD00005869

FAQ

What is 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol) (CAS: 76-61-9)?

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol), with CAS number 76-61-9, is a bisphenol compound containing a benzoxathiole ring. It is known for its antioxidant properties and is often used in chemical synthesis. The compound is typically a solid at room temperature and has a complex molecular structure with multiple functional groups.

What are the main uses of 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol) (CAS: 76-61-9)?

This compound is primarily used in pharmaceutical research as a potential antioxidant and anti-inflammatory agent. It also finds applications in the synthesis of other organic compounds and as a raw material in industrial chemical processes. Due to its chemical versatility, it may be used in research settings for developing new drugs or materials.

Is 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol) (CAS: 76-61-9) safe?

The safety of 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol) depends on its application and exposure conditions. It is generally considered safe when handled properly in controlled environments. However, standard safety precautions such as using personal protective equipment and ensuring good ventilation should be followed. Safety data sheets (SDS) should be consulted for detailed handling guidelines.

How should 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol) (CAS: 76-61-9) be stored?

This compound should be stored in a cool, dry, and dark place, away from moisture and direct light. It is recommended to keep it in a sealed container at a temperature below 25°C. Proper storage conditions help maintain its chemical stability and prevent degradation. Avoid exposure to air and ensure storage in a well-ventilated area.