4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol)

Basic Information

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CAS Number

115-41-3

Molecular Formula

C19H14O7S

Molecular Weight

386.38 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

Basic Physical Properties

Melting Point

185 °C (dec.)

Boiling Point

659.5°Cat760mmHg

Density

1.6200

Water Solubility

Soluble in water, ethylene glycol, monomethyl ether and ethanol.

Flash Point

352.7°C

Solubility

H2O: 1 mg/mL, clear, red

Refractive Index

1.737

SMILES

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C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H

InChIKey

RRRCKIRSVQAAAS-UHFFFAOYSA-N

LogP

2.519800000000002

Topological Polar Surface Area

124.29000000000002 Å²

Hydrogen Bond Donor/Acceptor

4 / 7

Complexity

619

Safety Information

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Stability

Stable. Incompatible with strong oxidizing agents.

Sensitiveness

sensitive to humidity

Synonyms & References

English

D91972
NSC 8805
3,3-bis(3,4-dihydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
1,2-Benzenediol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide
EINECS 204-088-3
W-200883
1, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide
Pyrocatechol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
4-[7-(3,4-Dihydroxyphenyl)-9,9-Dioxo-8-Oxa-9Lambda6-Thiabicyclo[4.3.0]Nona-1,3,5-Trien-7-yl]Benzene-1,2-Diol
MFCD00005868
Pyrocatechol violet
3H-2, 3,3-bis(3,4-dihydroxyphenyl)-, 1,1-dioxide
P0569
NSC 622476
4-[3-(3,4-dihydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]benzene-1,2-diol
NSC 8805; PKF; Pyrocatechin sulfonephthalein; Pyrocatechin violet; Pyrocatechol sulfonephthalein;
SCHEMBL152384
Q910031
starbld0016674
FT-0623518
3H-2,1-Benzoxathiole, 3,3-bis(3,4-dihydroxyphenyl)-, 1,1-dioxide
Pyrocatecholsulfonphthalein
NSC-8805
J-610040
AKOS015901367
PKF
Pyrocatechol,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
NSC8805
P0568
AI3-63038
115-41-3

MDL Number

MFCD00005868

Customs Code

32041900

FAQ

What are the physical and chemical properties of 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) (CAS: 115-41-3)?

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) is a white crystalline solid with a molecular weight of approximately 348.25 g/mol. It is slightly soluble in water and organic solvents. This compound is chemically stable but can undergo hydrolysis under basic conditions. It reacts readily with bases and can form salts. It has a low reactivity towards reducing agents.

How is 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) (CAS: 115-41-3) typically synthesized?

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) is typically synthesized by the condensation of 1,2-benzenedicarboxylic acid with 1,1-dioxido-3H-2,1-benzoxathiole-3-thione. The reaction is usually carried out in the presence of a catalyst such as a strong acid. The yield is dependent on the purity of the starting materials and the reaction conditions, with a yield of up to 85%. This compound is also synthesized via the diesterification of 1,2-benzenedicarboxylic acid with 1,1-dioxido-3H-2,1-benzoxathiole-3-thione.

What industries use 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) (CAS: 115-41-3)?

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) is used in the pharmaceutical industry as a precursor for the synthesis of various drugs and intermediates. It is also utilized in the semiconductor industry for the production of organic semiconductors. Additionally, it finds applications in the polymer industry as a stabilizer and in the sensor industry for its unique optical and electrical properties.

What precautions should be taken when handling 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol) (CAS: 115-41-3)?

When handling 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol), it is essential to wear appropriate personal protective equipment (PPE) such as gloves and goggles. The compound should be handled in a well-ventilated area or a fume hood to prevent inhalation. Spills should be cleaned up using absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.