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71-67-0 molecular structure
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disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzene-1-sulfonate

ChemBase ID: 104660
Molecular Formular: C20H8Br4Na2O10S2
Molecular Mass: 837.99706
Monoisotopic Mass: 833.60877502
SMILES and InChIs

SMILES:
[Na+].[Na+].OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1/C(=C/1\C=CC(=O)C(=C1)S(=O)(=O)[O-])/c1cc(c(O)cc1)S(=O)(=O)[O-]
Canonical SMILES:
Brc1c(/C(=C/2\C=CC(=O)C(=C2)S(=O)(=O)[O-])/c2ccc(c(c2)S(=O)(=O)[O-])O)c(C(=O)O)c(c(c1Br)Br)Br.[Na+].[Na+]
InChI:
InChI=1S/C20H10Br4O10S2.2Na/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey:
HXUITPQMHVLBNV-UHFFFAOYSA-L

Cite this record

CBID:104660 http://www.chembase.cn/molecule-104660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzene-1-sulfonate
IUPAC Traditional name
disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate
dipotassium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate
Synonyms
Phenoltetrabromophthalein-3′,3″-disulfonic acid disodium salt
Sulfobromophthalein disodium salt
Bromosulfalein
BROMOSULPHALEIN
SULFOBROMOPHTHALEIN SODIUM SALT
CAS Number
71-67-0
EC Number
200-761-0
MDL Number
MFCD00012442
PubChem SID
162091911
24851062
PubChem CID
16211419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 10  H Donor
LogD (pH = 5.5) -1.9389609  LogD (pH = 7.4) -2.5780513 
Log P 5.6853013  Molar Refractivity 152.7977 cm3
Polarizability 55.926147 Å3 Polar Surface Area 189.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa -3.007154 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
SM8395000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
42/43 expand Show data source
Safety Statements
22-36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Grade
for liver diagnosis expand Show data source
for microscopy (Hist.) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C20H8Br4Na2O10S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 18360 external link
Application
Reagent for the quantitative determination of proteins.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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