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40472-88-6 molecular structure
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3-bromo-5-(prop-1-en-2-yl)pyridine

ChemBase ID: 69299
Molecular Formular: C8H8BrN
Molecular Mass: 198.05982
Monoisotopic Mass: 196.98401126
SMILES and InChIs

SMILES:
c1c(cc(cn1)C(=C)C)Br
Canonical SMILES:
CC(=C)c1cc(Br)cnc1
InChI:
InChI=1S/C8H8BrN/c1-6(2)7-3-8(9)5-10-4-7/h3-5H,1H2,2H3
InChIKey:
OOFYCJVNLMTQQS-UHFFFAOYSA-N

Cite this record

CBID:69299 http://www.chembase.cn/molecule-69299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-(prop-1-en-2-yl)pyridine
IUPAC Traditional name
3-bromo-5-(prop-1-en-2-yl)pyridine
Synonyms
3-Bromo-5-(prop-1-en-2-yl)pyridine
CAS Number
40472-88-6
MDL Number
MFCD19689077
PubChem SID
162035026
PubChem CID
23436808

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5585427  LogD (pH = 7.4) 2.560399 
Log P 2.5604227  Molar Refractivity 45.4922 cm3
Polarizability 17.531122 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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