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

• ChemBase ID: 104153
• Molecular Formular: C23H20Br2O5S
• Molecular Mass: 568.2749
• Monoisotopic Mass: 565.93981874
• SMILES: Cc1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Br)c(O)c(C)c1
• Canonical SMILES: Cc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1C)Br)O
• InChI: InChI=1S/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3
• InChIKey: MRDOFVRMTNWMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione; 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-2,1λ^6-benzoxathiole-1,1-dione; 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• Synonyms: 3′,3″-Dibromo-p-xylenolsulfonphthalein; Bromoxylenol Blue; 3,3-Dibromo-m-xylenol Sulfonephthaleun; BROMOXYLENOL BLUE

Database IDs

• CAS Number: 40070-59-5
• EC Number: 254-780-4
• MDL Number: MFCD00005873
• Beilstein Number: 369060
• PubChem SID: 24852334; 162091416
• PubChem CID: 417069

CALCULATED PROPERTIES

• Acid pKa: 8.279173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.6991653
• LogD (pH = 7.4): 7.644693
• Log P: 7.6998825
• Molar Refractivity: 129.5272 cm^3
• Polarizability: 49.403152 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.); 218°C
• Absorption Wavelength: λmax 417 nm

Safety Information

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

Product Information

• Purity: Dye Content ~95%
• Grade: indicator; indicator grade
• Compostion: Dye content, 95%
• pH Range: 6.0 - 7.6, yellow to blue
• Empirical Formula (Hill Notation): C23H20Br2O5S

DETAILS

MP Biomedicals - 02154902

Dye content: ~ 95% Suitable for use as a pH indicator. pH range: 6.0 (yellow)-7.6 (blue).

Sigma Aldrich - 205478

Packaging
1, 10 g in glass bottle