3,3-bis(4-hydroxy-2,5-dimethylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase ID: 105063
• Molecular Formular: C23H22O5S
• Molecular Mass: 410.48278
• Monoisotopic Mass: 410.1187948
• SMILES: Cc1cc(c(C)cc1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)c(C)c1
• Canonical SMILES: Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C
• InChI: InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3
• InChIKey: MGUKYHHAGPFJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: xylenol blue
• Synonyms: p-XYLENOL BLUE; p-Xylenolsulfonphthalein; XYLENOL BLUE; p-Xylenolsulfonephthalein; p-Xylenol Blue; Xylenol Blue; 二甲苯酚蓝

Database IDs

• CAS Number: 125-31-5
• EC Number: 204-736-5
• MDL Number: MFCD00005870
• Beilstein Number: 363132
• Merck Index: 1410083
• PubChem SID: 24852335; 162093269
• PubChem CID: 67172

CALCULATED PROPERTIES

• Acid pKa: 9.618765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.1623445
• LogD (pH = 7.4): 6.1597714
• Log P: 6.1623774
• Molar Refractivity: 114.2816 cm^3
• Polarizability: 43.698956 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 212 °C (dec.)(lit.); ca 212°C dec.
• Absorption Wavelength: λmax 424 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: indicator grade
• Compostion: Dye content, 90%
• Useful pH Range: 1.2 - 2.8, red to yellow (acid); 8.0 - 9.8, yellow to violet (alkaline)
• Empirical Formula (Hill Notation): C23H22O5S

DETAILS

MP Biomedicals - 02158310

Indicator:
pH 1.2 (Red) - pH 2.8 (Yellow)
pH 8.0 (Yellow) - pH 9.6 (Blue)
Free Acid

MP Biomedicals - 05219868

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 205486

Packaging
1, 5 g in glass bottle

REFERENCES

• Acid-base indicator: pH 1.2 - 2.8; 8.0 - 9.6.