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63451-35-4 molecular structure
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trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

ChemBase ID: 103315
Molecular Formular: C20H11N2Na3O11S3
Molecular Mass: 620.47245
Monoisotopic Mass: 619.92180503
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].Oc1cc(c2ccccc2c1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(c2c(c1/N=N/c1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
InChIKey:
AUIINJJXRXMPGT-UHFFFAOYSA-K

Cite this record

CBID:103315 http://www.chembase.cn/molecule-103315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
IUPAC Traditional name
trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
tripotassium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
Synonyms
Hydroxynaphthol blue
HYDROXY NAPHTHOL BLUE
1-(2-Hydroxy-4-sulfo-1-naphthylazo)-2-naphthol-3,6-disulfonic acid trisodium salt
3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)naphthalene-2,7-disulfonic acid trisodium salt
HYDROXYNAPHTHOL BLUE
1-(2-羟基-4-磺基-1-萘偶氮)-2-萘酚-3,6-二磺酸 三钠盐
4-羟基-2-(4-羟基-1-磺基-2-萘偶氮)萘-2,7-二磺酸 三钠盐
羟基萘酚蓝
CAS Number
63451-35-4
EC Number
264-197-7
MDL Number
MFCD00036393
PubChem SID
162102919
24860637
PubChem CID
5485953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5485953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8160539  H Acceptors 13 
H Donor LogD (pH = 5.5) -3.1855338 
LogD (pH = 7.4) -3.1873724  Log P -2.404337 
Molar Refractivity 125.7416 cm3 Polarizability 51.437683 Å3
Polar Surface Area 236.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
indicator for metal titration expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
complies for suitability for complexometry expand Show data source
Empirical Formula (Hill Notation)
C20H11N2Na3O11S3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151299 external link
Trisodium Salt
Black-violet powder.
Metal indicator for Ca (pH 12). Also photometric reagent for rare earths and alkaline earths.
MP Biomedicals - 05224975 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 33936 external link
General description
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REFERENCES

REFERENCES

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  • • Ito, A., et al., Analyst, 95: 583, (1970).
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PATENTS

PATENTS

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INTERNET

INTERNET

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