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848243-21-0 molecular structure
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5-bromo-3-iodo-2-(propan-2-yloxy)pyridine

ChemBase ID: 23721
Molecular Formular: C8H9BrINO
Molecular Mass: 341.97163
Monoisotopic Mass: 340.89122391
SMILES and InChIs

SMILES:
c1(cnc(c(c1)I)OC(C)C)Br
Canonical SMILES:
CC(Oc1ncc(cc1I)Br)C
InChI:
InChI=1S/C8H9BrINO/c1-5(2)12-8-7(10)3-6(9)4-11-8/h3-5H,1-2H3
InChIKey:
DEVYFRFVAOVGRF-UHFFFAOYSA-N

Cite this record

CBID:23721 http://www.chembase.cn/molecule-23721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-iodo-2-(propan-2-yloxy)pyridine
IUPAC Traditional name
5-bromo-3-iodo-2-isopropoxypyridine
Synonyms
5-Bromo-3-iodo-2-isopropoxy-pyridine
5-Bromo-3-iodo-2-isopropoxy-pyridine
CAS Number
848243-21-0
MDL Number
MFCD07366719
PubChem SID
160987028
PubChem CID
17750189

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6634393  LogD (pH = 7.4) 3.6634398 
Log P 3.6634398  Molar Refractivity 60.8305 cm3
Polarizability 23.930067 Å3 Polar Surface Area 22.12 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
98% expand Show data source
Empirical Formula (Hill Notation)
C8H9BrINO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000301 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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