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207386-91-2 molecular structure
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bis(quinolin-8-ol); sulfuric acid

ChemBase ID: 92031
Molecular Formular: C18H16N2O6S
Molecular Mass: 388.39444
Monoisotopic Mass: 388.07290724
SMILES and InChIs

SMILES:
Oc1cccc2cccnc12.Oc1cccc2cccnc12.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2
InChI:
InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)
InChIKey:
YYVFXSYQSOZCOQ-UHFFFAOYSA-N

Cite this record

CBID:92031 http://www.chembase.cn/molecule-92031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(quinolin-8-ol); sulfuric acid
IUPAC Traditional name
bis(8 hydroxyquinoline); sulfuric acid
Synonyms
8-Quinolinol sulphate
8-HYDROXYQUINOLINE SULFATE
8-Hydroxyquinoline hemisulfate salt
8-Hydroxyquinoline hemisulfate salt hemihydrate
8-Quinolinol hemisulfate salt hemihydrate
8-Quinolinol hemisulfate salt
8-羟基喹啉 半硫酸盐 半水合物
8-羟基氮杂萘 半硫酸盐 半水合物
8-氢氧化喹啉 半硫酸盐
8-羟基喹啉 半硫酸盐
CAS Number
207386-91-2
134-31-6
EC Number
205-137-1
MDL Number
MFCD00013095
MFCD00149610
Beilstein Number
3760550
PubChem SID
24879151
24862499
162078729
24895760
PubChem CID
517000

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.3576975  H Acceptors
H Donor LogD (pH = 5.5) 1.7469306 
LogD (pH = 7.4) 1.8207314  Log P 1.8273351 
Molar Refractivity 41.9602 cm3 Polarizability 17.599808 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
light yellow crystalline expand Show data source
yellow expand Show data source
Melting Point
~175 °C expand Show data source
>=180°C expand Show data source
RTECS
VC8260000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
1 expand Show data source
3 expand Show data source
Risk Statements
22 expand Show data source
R:22 expand Show data source
Safety Statements
36 expand Show data source
S:36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (dry substance, T) expand Show data source
99.0% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
SAJ first grade expand Show data source
Certificate of Analysis
Download expand Show data source
Description
C9H7NO · ½H2SO4 (Linear Formula) expand Show data source
Impurities
~5% water expand Show data source
Empirical Formula (Hill Notation)
C18H14N2O2 · H2SO4 expand Show data source
C18H14N2O2 · H2SO4 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 55100 external link
Packaging
100, 500 g in glass bottle
Sigma Aldrich - 31143 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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