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62150-45-2 molecular structure
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4-bromopyridine-2-carbonitrile

ChemBase ID: 63087
Molecular Formular: C6H3BrN2
Molecular Mass: 183.00542
Monoisotopic Mass: 181.94796011
SMILES and InChIs

SMILES:
N#Cc1nccc(c1)Br
Canonical SMILES:
Brc1cc(ncc1)C#N
InChI:
InChI=1S/C6H3BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
InChIKey:
CZXDCTUSFIKLIJ-UHFFFAOYSA-N

Cite this record

CBID:63087 http://www.chembase.cn/molecule-63087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromopyridine-2-carbonitrile
IUPAC Traditional name
4-bromopyridine-2-carbonitrile
Synonyms
4-Bromo-2-cyanopyridine
4-Bromo-2-pyridinecarbonitrile
4-Bromopyridine-2-carbonitrile
4-Bromo-2-cyanopyridine
4-Bromo-2-cyanopyridine
4-Bromopicolinonitrile
4-Bromopyridine-2-carbonitrile
4-溴-2-氰基吡啶
CAS Number
62150-45-2
MDL Number
MFCD04065805
PubChem SID
162028826
PubChem CID
693283

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7662715  LogD (pH = 7.4) 1.7662725 
Log P 1.7662725  Molar Refractivity 36.8735 cm3
Polarizability 14.161257 Å3 Polar Surface Area 36.68 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
Ethyl Acetate expand Show data source
Apperance
Off-Solid expand Show data source
Melting Point
82-84°C expand Show data source
87-91°C expand Show data source
87-91°C expand Show data source
Partition Coefficient
1.13 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686753 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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