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2402-97-3 molecular structure
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3-bromopyridin-1-ium-1-olate

ChemBase ID: 78550
Molecular Formular: C5H4BrNO
Molecular Mass: 173.99536
Monoisotopic Mass: 172.94762575
SMILES and InChIs

SMILES:
[n+]1(cc(ccc1)Br)[O-]
Canonical SMILES:
[O-][n+]1cccc(c1)Br
InChI:
InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
InChIKey:
YUIBFWHMRBJHNV-UHFFFAOYSA-N

Cite this record

CBID:78550 http://www.chembase.cn/molecule-78550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromopyridin-1-ium-1-olate
IUPAC Traditional name
3-bromopyridin-1-ium-1-olate
Synonyms
4-Bromopyridine 1-Oxide
4-Bromopyridine Oxide
NSC 111282
4-Bromopyridine N-Oxide
3-Bromopyridine 1-oxide
3-Bromopyridine Oxide
3-Bromopyridine N-Oxide
3-Bromopyridine N-oxide 97+%
3-Bromopyridine N-oxide
3-溴吡啶-N-氧化物
CAS Number
2402-97-3
14248-50-1
MDL Number
MFCD01646056
PubChem SID
162043313
PubChem CID
142763

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2641633  LogD (pH = 7.4) 0.264169 
Log P 0.2641691  Molar Refractivity 34.8362 cm3
Polarizability 12.871301 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)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Red-Brown Solid expand Show data source
Yellow Solid expand Show data source
Melting Point
30-40°C expand Show data source
30-40°C expand Show data source
31-39 °C expand Show data source
77-78°C expand Show data source
Boiling Point
130°C/2mm expand Show data source
130°C/2mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful/Corrosive/Light Sensitive/Hygroscopic/Store under Argon expand Show data source
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697117 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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