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16593-81-0 molecular structure
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sodium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzen-1-olate hydrate

ChemBase ID: 103502
Molecular Formular: C11H10N3NaO3
Molecular Mass: 255.20517
Monoisotopic Mass: 255.06198548
SMILES and InChIs

SMILES:
O.[Na+].Oc1cc([O-])ccc1/N=N/c1ccccn1
Canonical SMILES:
[O-]c1ccc(c(c1)O)/N=N/c1ccccn1.O.[Na+]
InChI:
InChI=1S/C11H9N3O2.Na.H2O/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;;/h1-7,15-16H;;1H2/q;+1;/p-1
InChIKey:
KMHFHNVYQMFVAN-UHFFFAOYSA-M

Cite this record

CBID:103502 http://www.chembase.cn/molecule-103502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzen-1-olate hydrate
IUPAC Traditional name
potassium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzenolate hydrate
sodium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzenolate hydrate
Synonyms
PAR-Na
4-(2-Pyridylazo)resorcinol monosodium salt monohydrate
PAR monosodium salt hydrate
4-(2-PYRIDYLAZO)RESORCINOL
4-(2-Pyridylazo)resorcinol monosodium salt hydrate
4-2-吡啶偶氮间苯二酚单钠盐
PAR 单钠盐 水合物
4-(2-吡啶偶氮)间苯二酚 单钠盐 水合物
CAS Number
16593-81-0
EC Number
236-339-8
MDL Number
MFCD00150712
Beilstein Number
3825637
PubChem SID
24850727
162091368
PubChem CID
23719918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23719918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.515163  H Acceptors
H Donor LogD (pH = 5.5) 3.1483767 
LogD (pH = 7.4) 3.1169171  Log P 3.148794 
Molar Refractivity 73.0457 cm3 Polarizability 21.633076 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Absorption Wavelength
λmax 411 nm 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
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H8N3NaO2 · xH2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151989 external link
Monosodium Salt
Monohydrate
Orange crystals. Used as a metal indicator in EDTA titrations.
Sigma Aldrich - 178268 external link
Packaging
5, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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