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19639-76-0 molecular structure
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(2H5)pyridin-1-ium-1-olate

ChemBase ID: 151348
Molecular Formular: C5H5NO
Molecular Mass: 95.0993
Monoisotopic Mass: 95.03711379
SMILES and InChIs

SMILES:
c1cc[n+](cc1)[O-]
Canonical SMILES:
[O-][n+]1ccccc1
InChI:
InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
InChIKey:
ILVXOBCQQYKLDS-UHFFFAOYSA-N

Cite this record

CBID:151348 http://www.chembase.cn/molecule-151348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H5)pyridin-1-ium-1-olate
IUPAC Traditional name
(2H5)pyridin-1-ium-1-olate
Synonyms
Pyridine-d5 N-oxide
Pyridine-N-oxide-d5
吡啶-d5 N-氧化物
CAS Number
19639-76-0
MDL Number
MFCD02093733
PubChem SID
162245502
24874146
PubChem CID
16213792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.50459766  LogD (pH = 7.4) -0.5045837 
Log P -0.50458354  Molar Refractivity 27.5906 cm3
Polarizability 9.921621 Å3 Polar Surface Area 25.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
61-62°C expand Show data source
61-65 °C(lit.) expand Show data source
Boiling Point
270 °C(lit.) expand Show data source
Flash Point
143 °C expand Show data source
289.4 °F expand Show data source
Mass Shift
M+5 expand Show data source
RTECS
UT6410000 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
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
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5D5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 520543 external link
Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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