4,5,6,7-tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 104676
• Molecular Formular: C19H6Br8O5S
• Molecular Mass: 985.54494
• Monoisotopic Mass: 977.34029029
• SMILES: Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(O)c(Br)c1
• Canonical SMILES: Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
• InChIKey: QPMIVFWZGPTDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione; 4,5,6,7-tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: 4,5,6,7-tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2,1λ^6-benzoxathiole-1,1-dione; 4,5,6,7-tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• Synonyms: 3,4,5,6,3',5',3'',5''-Octabromophenolsulfonphthalein; 4,5,6,7-Tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide; 3,3′,3″,4,5,5′,5″,6-Octabromophenolsulfonphthalein; Tetrabromophenol Blue; 3,3',3'',4,5,5',5'',6-Octa-bromophenolsulfonephthalein; TETRABROMOPHENOL BLUE; 四溴苯酚兰

Database IDs

• CAS Number: 4430-25-5
• EC Number: 224-622-9
• MDL Number: MFCD00005876
• Beilstein Number: 378438
• PubChem SID: 24851906; 162091912
• PubChem CID: 78159

CALCULATED PROPERTIES

• Acid pKa: 6.407155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 10.206947
• LogD (pH = 7.4): 8.746782
• Log P: 10.258713
• Molar Refractivity: 155.0992 cm^3
• Polarizability: 61.365463 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 203-205°C dec.; 204 °C (dec.)(lit.)
• Absorption Wavelength: λmax 388 nm (2nd); λmax 605 nm

Safety Information

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

Product Information

• Purity: 95+%
• Grade: indicator
• Compostion: Dye content, 85%
• Visual Transition Interval: 3.0 - 4.6
• Empirical Formula (Hill Notation): C19H6Br8O5S

DETAILS

MP Biomedicals - 02156766

Indicator:
pH 3.0 (yellow) - pH 4.6 (blue)
Sulfone Form

Sigma Aldrich - 199311

Packaging
1, 5 g in glass bottle

REFERENCES

• Acid-base indicator: pH 3.0 - 4.6.