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

• ChemBase ID: 102595
• Molecular Formular: C21H18O5S
• Molecular Mass: 382.42962
• Monoisotopic Mass: 382.08749468
• SMILES: Cc1c(ccc(O)c1)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)cc1
• Canonical SMILES: Oc1ccc(c(c1)C)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1C)O
• InChI: InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
• InChIKey: OLQIKGSZDTXODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(4-hydroxy-2-methylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(4-hydroxy-2-methylphenyl)-2,1λ^6-benzoxathiole-1,1-dione
• Synonyms: m-Cresolsulfonphthalein; m-CRESOL PURPLE FREE ACID; 3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide; m-Cresolsulfonephthalein; m-CRESOL PURPLE; m-Cresolsulfonphthalein sodium salt; m-CRESOL PURPLE SODIUM SALT; m-Cresol Purple; 间甲酚紫; m-Cresol Purple

Database IDs

• CAS Number: 2303-01-7; 62625-31-4
• EC Number: 218-960-6; 263-656-9
• MDL Number: MFCD00005871
• Beilstein Number: 350314
• Merck Index: 142577
• PubChem SID: 24888455; 162090197
• PubChem CID: 73030

CALCULATED PROPERTIES

• Acid pKa: 9.283465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1354637
• LogD (pH = 7.4): 5.129906
• Log P: 5.135535
• Molar Refractivity: 104.1992 cm^3
• Polarizability: 40.17226 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Vapor Pressure: Zero
• Absorption Wavelength: λmax 371 nm (2nd); λmax 579 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Safety Statements: 22
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; Dye Content ~90%
• Grade: indicator grade; JIS special grade
• Compostion: Dye content, 90%
• Useful pH Range: 1.2 - 2.8, red to yellow (acid); 7.4 - 9.0, yellow to violet (alkaline)
• Empirical Formula (Hill Notation): C21H18O5S

DETAILS

MP Biomedicals - 02102274

Free Acid
Indicator:
pH 1.2 (red)-pH 2.8 (yellow)
pH 7.4 (yellow)-pH 9.0 (purple)
Dye Content: ~ 90%

MP Biomedicals - 05213934

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150724

Sodium Salt
Water Soluble
Dye Content: ~ 90%

Sigma Aldrich - 857890

Packaging
1, 5, 10 g in glass bottle