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64201-64-5 molecular structure
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hydrate quinolin-1-ium-1-olate

ChemBase ID: 147225
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc[n+]2[O-].O
Canonical SMILES:
[O-][n+]1cccc2c1cccc2.O
InChI:
InChI=1S/C9H7NO.H2O/c11-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2
InChIKey:
CUSWDTBBCIXCRB-UHFFFAOYSA-N

Cite this record

CBID:147225 http://www.chembase.cn/molecule-147225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrate quinolin-1-ium-1-olate
IUPAC Traditional name
quinoline-1-oxide hydrate
Synonyms
Quinoline N-oxide hydrate
喹啉-N-氧化物 水合物
N-氧化喹啉水合物
CAS Number
64201-64-5
EC Number
216-560-6
MDL Number
MFCD00149472
Beilstein Number
5989589
PubChem SID
24847482
162241416
PubChem CID
152363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 152363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0273547  LogD (pH = 7.4) 1.031824 
Log P 1.0318813  Molar Refractivity 43.5411 cm3
Polarizability 17.44765 Å3 Polar Surface Area 26.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-55 °C(lit.) expand Show data source
ca 50°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
VC2340000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
97% (dry wt.), water ca 20% expand Show data source
Empirical Formula (Hill Notation)
C9H7NO · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 122327 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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