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72299-58-2 molecular structure
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(5-iodopyridin-3-yl)methanol

ChemBase ID: 23747
Molecular Formular: C6H6INO
Molecular Mass: 235.02241
Monoisotopic Mass: 234.94941182
SMILES and InChIs

SMILES:
c1(cncc(c1)CO)I
Canonical SMILES:
OCc1cc(I)cnc1
InChI:
InChI=1S/C6H6INO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
InChIKey:
MAESWHLLEUUMGK-UHFFFAOYSA-N

Cite this record

CBID:23747 http://www.chembase.cn/molecule-23747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-iodopyridin-3-yl)methanol
IUPAC Traditional name
(5-iodopyridin-3-yl)methanol
Synonyms
(5-Iodo-pyridin-3-yl)-methanol
(5-Iodo-pyridin-3-yl)-methanol
CAS Number
72299-58-2
MDL Number
MFCD08457775
PubChem SID
160987054
PubChem CID
24229183

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.598525  H Acceptors
H Donor LogD (pH = 5.5) 0.91563624 
LogD (pH = 7.4) 0.91714877  Log P 0.9171681 
Molar Refractivity 44.0795 cm3 Polarizability 17.169756 Å3
Polar Surface Area 33.12 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)
C6H6INO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000375 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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