4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol)

Basic Information

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CAS Number

115-40-2

Molecular Formula

C21H16Br2O5S

Molecular Weight

540.23 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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

240 °C (dec.)

Boiling Point

590.2°Cat760mmHg

Flash Point

36 °C

Solubility

ethanol: soluble1mg/mL

Refractive Index

1.694

SMILES

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CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br

InChI

InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3

InChIKey

ABIUHPWEYMSGSR-UHFFFAOYSA-N

LogP

5.2504400000000055

pKa

6.21, 6.3, 6.4(at 25℃)

Topological Polar Surface Area

83.82999999999998 Å²

Hydrogen Bond Donor/Acceptor

2 / 5

Complexity

680

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

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

Stability

Stable. Incompatible with strong oxidizing agents.

Sensitiveness

Sensitive to moisture

Synonyms & References

English

4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-BROMO-6-METHYLPHENOL)
5,5'-Dibromo-o-cresolsulfonphthalein
BROMCRESOL PURPLE [HSDB]
3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-BROMO-6-METHYLPHENOL) S,S-DIOXIDE
3,3-bis(3-bromo-4-hydroxy-5-methylphenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione
Bromocresol Purple, for microscopy (Hist., Vit.), indicator (pH 5.2-6.8)
2-bromo-4-[3-(3-bromo-4-hydroxy-5-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methyl-phenol
AKOS000813823
Bromocresol Roxo
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-
UNII-201C22C3EC
5?,5??-Dibromo-o-cresolsulfonephthalein
115-40-2
Bromocresol Purple, SAJ special grade
SCHEMBL63004
NS00019934
NSC374134
AS-14673
2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol
Purpura de bromocresol
.ALPHA.-(5-BROMO-4-HYDROXY-M-TOLYL)-.ALPHA.-(3-BROMO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)-O-TOLUENESULFONIC ACID
Bromocresol purple
EINECS 204-087-8
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-6-methyl-
FT-0619770
Bromo-cresol purple
ABIUHPWEYMSGSR-UHFFFAOYSA-N
5',5'-dibromo-o-cresolsulfophthalein
MFCD00011681
NSC-374134

MDL Number

MFCD00011681

Customs Code

2907129000

FAQ

What is 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) (CAS: 115-40-2)?

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol), with the CAS number 115-40-2, is a bisphenolic compound containing a benzoxathiole ring. It is known for its antioxidant and antimicrobial properties, making it relevant in chemical research and industrial applications. The compound is typically used in the development of organic materials and as a precursor for various chemical syntheses.

What are the main uses of 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) (CAS: 115-40-2)?

This compound is primarily used in pharmaceutical research for its potential biological activities, such as antioxidant and anti-inflammatory effects. It also finds applications in polymer science and materials engineering due to its structural versatility. Additionally, it serves as an intermediate in the synthesis of other organic compounds and is used in the development of agrochemicals and specialty chemicals.

Is 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) (CAS: 115-40-2) safe?

The safety of 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) (CAS: 115-40-2) depends on its application and handling. It is generally considered safe when used in controlled environments, but proper protective measures such as gloves and ventilation are recommended. Long-term toxicity data is limited, so it should be handled with care in both industrial and research settings.

How should 4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) (CAS: 115-40-2) be stored?

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) (CAS: 115-40-2) should be stored in a cool, dry, and dark place to maintain its stability. It is best kept in a sealed container away from moisture and light. Storage at temperatures below 25°C is recommended to prevent degradation, and it should be kept in a well-ventilated area to minimize exposure risks.