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3624-68-8 molecular structure
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disodium 6-[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate

ChemBase ID: 149101
Molecular Formular: C16H9ClN2Na2O8S2
Molecular Mass: 502.8138
Monoisotopic Mass: 501.9284235
SMILES and InChIs

SMILES:
c1cc2c(ccc(c2O)/N=N/c2cc(cc(c2O)S(=O)(=O)[O-])Cl)c(c1)S(=O)(=O)[O-].[Na+].[Na+]
Canonical SMILES:
Clc1cc(/N=N/c2ccc3c(c2O)cccc3S(=O)(=O)[O-])c(c(c1)S(=O)(=O)[O-])O.[Na+].[Na+]
InChI:
InChI=1S/C16H11ClN2O8S2.2Na/c17-8-6-12(16(21)14(7-8)29(25,26)27)19-18-11-5-4-9-10(15(11)20)2-1-3-13(9)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey:
UVDODHCPLWXDSI-UHFFFAOYSA-L

Cite this record

CBID:149101 http://www.chembase.cn/molecule-149101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 6-[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate
IUPAC Traditional name
disodium 6-[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonate
Synonyms
6-(5-Chloro-2-hydroxy-3-sulfophenylazo)-5-hydroxy-1-naphthalenesulfonic acid disodium salt
6-(5-Chloro-2-hydroxy-4-sulfonphenylazo)-5-hydroxy-1-naphthalene-sulfonic acid sodium salt
Mordant Blue 9
CAS Number
3624-68-8
EC Number
222-828-3
PubChem SID
162243269
24851678
PubChem CID
5359906
Color Index Number
14855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
195219 external link Add to cart Please log in.
Data Source Data ID
PubChem 5359906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.185329  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.37549853 
LogD (pH = 7.4) -0.37911478  Log P 0.016226934 
Molar Refractivity 104.5954 cm3 Polarizability 41.351864 Å3
Polar Surface Area 179.58 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 516 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Compostion
Dye content, 50% expand Show data source
Linear Formula
ClC6H2(OH)(SO3Na)N=NC10H5(OH)SO3Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 195219 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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