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3564-14-5 molecular structure
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sodium 3-hydroxy-4-[(E)-2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate

ChemBase ID: 103237
Molecular Formular: C20H13N2NaO5S
Molecular Mass: 416.38239
Monoisotopic Mass: 416.04428681
SMILES and InChIs

SMILES:
[Na+].Oc1cc(c2ccccc2c1/N=N/c1ccc2ccccc2c1O)S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(c2c(c1/N=N/c1ccc3c(c1O)cccc3)cccc2)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C20H14N2O5S.Na/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1
InChIKey:
HOWITLLZNKSJOJ-UHFFFAOYSA-M

Cite this record

CBID:103237 http://www.chembase.cn/molecule-103237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-hydroxy-4-[(E)-2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
sodium 3-hydroxy-4-[2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
IUPAC Traditional name
potassium 3-hydroxy-4-[(E)-2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
sodium 3-hydroxy-4-[(E)-2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
potassium 3-hydroxy-4-[2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
sodium 3-hydroxy-4-[2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
Synonyms
ERIOCHROME BLUE SE
SOLOCHROME BLACK 6B
sodium 3-hydroxy-4-((1-hydroxy-2-naphthyl)azo)Naphthalene-1-sulphonate
Mordant Black 3
ERIOCHROME BLUE BLACK B
Eriochrome® Blue Black B
媒介黑 3
Eriochrome® 铬蓝黑 B
CAS Number
3564-14-5
EC Number
222-639-6
MDL Number
MFCD00003934
PubChem SID
24869065
162090566
PubChem CID
23668100
Color Index Number
14640

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.4230096  H Acceptors
H Donor LogD (pH = 5.5) 2.5431907 
LogD (pH = 7.4) 2.0463521  Log P 2.9075627 
Molar Refractivity 106.74 cm3 Polarizability 42.26872 Å3
Polar Surface Area 122.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
QK2195000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Dye Content ~60-65% expand Show data source
Grade
indicator (for complexometry) expand Show data source
Certificate of Analysis
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Empirical Formula (Hill Notation)
C20H13N2NaO5S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214698 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05210223 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02151067 external link
C.I. 14640
Dye content: ~ 60-65%
MP Biomedicals - 05201302 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 45540 external link
General description
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Packaging
25 g in poly bottle
Legal Information
Eriochrome is a registered trademark of Huntsman International LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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