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86-95-3 molecular structure
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quinoline-2,4-diol

ChemBase ID: 83009
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
n1c(cc(c2ccccc12)O)O
Canonical SMILES:
Oc1cc(O)c2c(n1)cccc2
InChI:
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
InChIKey:
HDHQZCHIXUUSMK-UHFFFAOYSA-N

Cite this record

CBID:83009 http://www.chembase.cn/molecule-83009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoline-2,4-diol
IUPAC Traditional name
2,4-dihydroxyquinoline
Synonyms
2,4-Dihydroxyquinoline
2,4-Quinolinediol
Quinoline-2,4-diol
2,4-Dihydroxyquinoline
2,4-Quinolinediol
2,4-Dihydroxyquinoline
2,4-二羟基喹啉
2,4-喹啉二醇
2,4-二羟基喹啉
CAS Number
86-95-3
EC Number
201-711-0
MDL Number
MFCD00006744
Beilstein Number
129767
124854
PubChem SID
162070128
24899203
PubChem CID
54680871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54680871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5555663  H Acceptors
H Donor LogD (pH = 5.5) 2.0822818 
LogD (pH = 7.4) 1.2673402  Log P 2.1182272 
Molar Refractivity 44.2546 cm3 Polarizability 18.155762 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
FG7300000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/37/38-68 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H341-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
97% expand Show data source
Empirical Formula (Hill Notation)
C9H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Q1336 external link
Packaging
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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