CAS 16574-43-9|BROMOPYROGALLOL RED|2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione|2',7'-dibromo-3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,...

General Information

Structure

Molecular Formula

C₁₉H₁₀Br₂O₈S

Molecular Mass

558.1509

Exact Mass

555.84631228

Charge

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

Canonic Smiles

Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br

Isomeric Smiles

Oc1c(O)c2c(cc1Br)C1(OS(=O)(=O)c3c1cccc3)c1c(O2)c(O)c(O)c(Br)c1

Calculated Properties

JChem

Acid pKa

7.2604494

H Acceptors

H Donor

LogD (pH = 5.5)

4.558663

LogD (pH = 7.4)

4.117416

Log P

4.5661077

Molar Refractivity

113.507

Polarizability

43.95838

Polar Surface Area

133.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

BROMOPYROGALLOL RED5',5''-Dibromopyro-gallolsulfonephthaleinBromopyrogallol Red5′,5′′-Dibromopyrogallolsulfonephthalein

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[2,1λ⁶-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[2,1λ⁶-benzoxathiole-3,9'-xanthene]-1,1-dione

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

MDL Number

Registration numbers

Properties

Safety Information

Storage Condition

Room Temperature (15-30°C)

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Physical Property

300 °C(lit.)

λmax 552 nm

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02154895

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

05204802

MP Biomedicals Rare Chemical collection

Sigma Aldrich

121959

Application
Metallochromic indicator
Packaging
5 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

BROMOPYROGALLOL RED5',5''-Dibromopyro-gallolsulfonephthaleinBromopyrogallol Red5′,5′′-Dibromopyrogallolsulfonephthalein

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[2,1λ⁶-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[2,1λ⁶-benzoxathiole-3,9'-xanthene]-1,1-dione

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

MDL Number

Molecule Details