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52722-53-9 molecular structure
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4-[(E)-2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol

ChemBase ID: 104572
Molecular Formular: C11H9N3O2
Molecular Mass: 215.20806
Monoisotopic Mass: 215.06947654
SMILES and InChIs

SMILES:
Oc1cc(O)c(cc1)/N=N/c1ncccc1
Canonical SMILES:
Oc1ccc(c(c1)O)/N=N/c1ccccn1
InChI:
InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H
InChIKey:
RJNYNDHYSJRRDW-UHFFFAOYSA-N

Cite this record

CBID:104572 http://www.chembase.cn/molecule-104572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(E)-2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol
4-[2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol
IUPAC Traditional name
4-[(E)-2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol
4-[2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol
Synonyms
4-(2-Pyridylazo)resorcinol, ACS
PAR
4-(2-PYRIDYLAZO)RESORCINOL
4-(2-PYRIDYLAZO)RESORCINOL DISODIUM SALT
4-(2-Pyridylazo)resorcinol
4-(2-吡啶偶氮)间苯二酚, ACS
4-(2-吡啶偶氮)间苯二酚
CAS Number
52722-53-9
1141-59-9
EC Number
214-528-6
258-131-6
MDL Number
MFCD00006256
Beilstein Number
184665
PubChem SID
162093292
24888070
24859228
PubChem CID
5474737

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 62.4954 cm3 Polarizability 21.896496 Å3
Polar Surface Area 78.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
187°C (dec.) expand Show data source
187°C dec. expand Show data source
192-202 °C(lit.) expand Show data source
ca 187°C dec. expand Show data source
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
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
Purity
≥95.0% expand Show data source
≥95.0% (CHN) expand Show data source
95% expand Show data source
96% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.4% expand Show data source
Quality
for the spectrophotometric det. of Hg, indicator for complexometric titration expand Show data source
Empirical Formula (Hill Notation)
C11H9N3O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156454 external link
Free Acid
Purity: 95%
Orange powder.
MP Biomedicals - 02156455 external link
Disodium Salt
Orange crystals
Used as a metal indicator in EDTA titrations.
Sigma Aldrich - 82970 external link
General description
Visit our Titration Center to learn more.
Other Notes
Indicator in complexometry; reagent for the extraction and spectrophotometric determination of many transition metals1
Sigma Aldrich - 323209 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Indicator for complexometry.
  • • Reagent for spectrophotometric determination of metals.
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PATENTS

PATENTS

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INTERNET

INTERNET

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