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1142191-82-9 molecular structure
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6-bromo-2-chloro-3-(prop-2-en-1-yl)pyridine

ChemBase ID: 32966
Molecular Formular: C8H7BrClN
Molecular Mass: 232.50488
Monoisotopic Mass: 230.94503891
SMILES and InChIs

SMILES:
c1c(nc(c(c1)CC=C)Cl)Br
Canonical SMILES:
C=CCc1ccc(nc1Cl)Br
InChI:
InChI=1S/C8H7BrClN/c1-2-3-6-4-5-7(9)11-8(6)10/h2,4-5H,1,3H2
InChIKey:
CUWURFDLPNVNQR-UHFFFAOYSA-N

Cite this record

CBID:32966 http://www.chembase.cn/molecule-32966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-chloro-3-(prop-2-en-1-yl)pyridine
IUPAC Traditional name
6-bromo-2-chloro-3-(prop-2-en-1-yl)pyridine
Synonyms
3-Allyl-6-bromo-2-chloropyridine
3-Allyl-6-bromo-2-chloropyridine
CAS Number
1142191-82-9
MDL Number
MFCD11857713
PubChem SID
160996273
PubChem CID
46736836

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6526406  LogD (pH = 7.4) 3.6526406 
Log P 3.6526406  Molar Refractivity 52.5195 cm3
Polarizability 19.532394 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7BrClN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000576 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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