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632-69-9 molecular structure
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disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

ChemBase ID: 134126
Molecular Formular: C20H2Cl4I4Na2O5
Molecular Mass: 1017.6363
Monoisotopic Mass: 1015.46306445
SMILES and InChIs

SMILES:
c1c2c(c3cc(c(=O)c(c3oc2c(c(c1I)[O-])I)I)I)c1c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]
Canonical SMILES:
Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2cc(I)c(=O)c(c2oc2c1cc(I)c(c2I)[O-])I.[Na+].[Na+]
InChI:
InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
InChIKey:
UWBXIFCTIZXXLS-UHFFFAOYSA-L

Cite this record

CBID:134126 http://www.chembase.cn/molecule-134126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
IUPAC Traditional name
disodium rose bengal(2-)
Synonyms
Rose Bengal sodium salt
4,5,6,7-Tetrachloro-2′,4′,5′,7′-tetraiodofluorescein disodium salt
Acid Red 94
Bengal Rose B sodium salt
Rose Bengal sodium salt
Rose bengal
四氯四碘荧光素 钠盐
孟加拉玫瑰红 B 钠盐
酸性红 94
虎红 钠盐
四氯四碘荧光素 二钠盐
虎红 钠盐
CAS Number
632-69-9
EC Number
211-183-3
MDL Number
MFCD00005043
Beilstein Number
3645857
PubChem SID
24859827
24899365
162228403
24899371
24851870
PubChem CID
32343
Color Index Number
45440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 32343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5476706  H Acceptors
H Donor LogD (pH = 5.5) 5.0580564 
LogD (pH = 7.4) 3.6916604  Log P 8.77988 
Molar Refractivity 197.4422 cm3 Polarizability 63.430214 Å3
Polar Surface Area 89.49 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 548 nm expand Show data source
λmax 549 nm expand Show data source
RTECS
LM5920000 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
certified by the Biological Stain Commission expand Show data source
Compostion
Dye content, ≥80% expand Show data source
Dye content, ≥85% expand Show data source
Dye content, 90% expand Show data source
Dye content, 95% expand Show data source
Empirical Formula (Hill Notation)
C20H2Cl4I4Na2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R4507 external link
包装
5, 25 g in glass bottle
Suitability
经过认证适用于土壤细菌的 Conn 技术;在用于角蛋白和粘液的 Kreyberg 染剂中替代焰红染料 B。
Sigma Aldrich - R3877 external link
包装
5, 25 g in glass bottle
Sigma Aldrich - 330000 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 198250 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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