4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) S,S-dioxide

Base Information

• Chemical Name: 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) S,S-dioxide
• CAS No.: 40070-59-5
• Molecular Formula: C23H20Br2O5S
• Molecular Weight: 568.283
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID50960529
• Mol file: 40070-59-5.mol

Synonyms:4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) S,S-dioxide;EINECS 254-780-4;Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethyl-, S,S-dioxide;2-bromo-4-[(3S)-3-[(1S,4S,5R,6S)-5-bromo-4-hydroxy-3,6-dimethylcyclohex-2-en-1-yl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3,6-dimethylphenol;1-Bromo-1,3-decadiyne;SCHEMBL221532;DTXSID50960529;D88729;A824884;2-bromo-4-[(3S)-3-[(1S,4S,5R,6S)-5-bromo-4-hydroxy-3,6-dimethyl-1-cyclohex-2-enyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3,6-dimethylphenol;2-bromo-4-[(3S)-3-[(1S,4S,5R,6S)-5-bromo-4-hydroxy-3,6-dimethyl-cyclohex-2-en-1-yl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3,6-dimethyl-phenol;3-(5-Bromo-4-hydroxy-3,6-dimethylcyclohex-2-en-1-yl)-3-(3-bromo-4-hydroxy-2,5-dimethylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione

Chemical Property of 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) S,S-dioxide

Chemical Property:

• Appearance/Colour: purple crystalline powder
• Vapor Pressure: 3.92E-16mmHg at 25°C
• Melting Point: 218 °C (dec.)(lit.)
• Refractive Index: 1.648
• Boiling Point: 605.7 °C at 760 mmHg
• PKA: 7.0(at 25℃)
• Flash Point: 320.1 °C
• PSA: 92.21000
• Density: 1.684 g/cm³
• LogP: 6.94800
• Solubility.: Solubility Slightly soluble in water, ethanol; soluble in ethyl
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 571.96907
• Heavy Atom Count: 31
• Complexity: 826

Purity/Quality:

98%,99%, ^*data from raw suppliers

Bromoxylenol Blue ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21-36/37/38-20/21/22
• Safety Statements: 22-24/25-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C=C(C(C1Br)O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C)O)Br)C
• Isomeric SMILES: C[C@H]1[C@H](C=C([C@@H]([C@@H]1Br)O)C)[C@@]2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C)O)Br)C
• Uses: Bromoxylenol Blue (CAS# 40070-59-5) is an organic dye used in the preparation of colorimetric sensor arrays for lung cancer screening. Dyes and metabolites.

Technology Process of 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) S,S-dioxide

There total 4 articles about 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(3-bromo-2,5-dimethylphenol) S,S-dioxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3,3-bis(4-hydroxy-2,5-dimethylphenyl)-3H-2,1λ6-benzoxathiole 1,1-dioxide (125-31-5) → bromo xylenol blue (40070-59-5)

Guidance literature:

With bromine; acetic acid;

Reference yield:

C23H20Br2O5S*C5H5N → bromo xylenol blue (40070-59-5) + 2-[[3-Bromo-2,5-dimethyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-(3-bromo-4-hydroxy-2,5-dimethyl-phenyl)-methyl]-benzenesulfonic acid; compound with pyridine

Guidance literature:

With pyridine; In toluene; Kinetics;

Reference yield:

C23H20Br2O5S*C6H7N → bromo xylenol blue (40070-59-5) + 2-[[3-Bromo-2,5-dimethyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-(3-bromo-4-hydroxy-2,5-dimethyl-phenyl)-methyl]-benzenesulfonic acid; compound with 4-methyl-pyridine

Guidance literature:

With picoline; In toluene; Kinetics;

upstream raw materials:

3,3-bis(4-hydroxy-2,5-dimethylphenyl)-3H-2,1λ⁶-benzoxathiole 1,1-dioxide

Refernces