2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione

• ChemBase ID: 104152
• Molecular Formular: C19H10Br2O8S
• Molecular Mass: 558.1509
• Monoisotopic Mass: 555.84631228
• SMILES: Oc1c(O)c2c(cc1Br)C1(OS(=O)(=O)c3c1cccc3)c1c(O2)c(O)c(O)c(Br)c1
• Canonical SMILES: Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br
• InChI: InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
• InChIKey: QFXYYBXMARTXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione; 2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1λ^6-benzoxathiole-3,9'-xanthene]-1,1-dione
• IUPAC Traditional name: 2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione; 2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1λ^6-benzoxathiole-3,9'-xanthene]-1,1-dione
• Synonyms: 5',5''-Dibromopyro-gallolsulfonephthalein; BROMOPYROGALLOL RED; 5′,5′′-Dibromopyrogallolsulfonephthalein; Bromopyrogallol Red

Database IDs

• CAS Number: 16574-43-9
• EC Number: 240-632-6
• MDL Number: MFCD00148865
• PubChem SID: 24847472; 162091490
• PubChem CID: 85495

CALCULATED PROPERTIES

• Acid pKa: 7.2604494
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.558663
• LogD (pH = 7.4): 4.117416
• Log P: 4.5661077
• Molar Refractivity: 113.507 cm^3
• Polarizability: 43.95838 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 300 °C(lit.)
• Absorption Wavelength: λmax 552 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

• Grade: indicator grade
• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C19H10Br2O9S

DETAILS

MP Biomedicals - 05204802

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154895

(5',5''-Dibromopyro- gallolsulfonephthalein) Indicator for EDTA titration of Cd, Co, Ni, and rare earths.

Sigma Aldrich - 121959

Application
Metallochromic indicator
Packaging
5 g in glass bottle