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158257-82-0 molecular structure
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3-(pyridin-2-ylmethoxy)benzaldehyde

ChemBase ID: 18306
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
n1c(COc2cc(C=O)ccc2)cccc1
Canonical SMILES:
O=Cc1cccc(c1)OCc1ccccn1
InChI:
InChI=1S/C13H11NO2/c15-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-14-12/h1-9H,10H2
InChIKey:
SFDUHLLXTUKHRY-UHFFFAOYSA-N

Cite this record

CBID:18306 http://www.chembase.cn/molecule-18306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-2-ylmethoxy)benzaldehyde
IUPAC Traditional name
3-(pyridin-2-ylmethoxy)benzaldehyde
Synonyms
3-(Pyridin-2-ylmethoxy)-benzaldehyde
3-(pyridin-2-ylmethoxy)benzaldehyde
CAS Number
158257-82-0
MDL Number
MFCD04356118
PubChem SID
160981613
PubChem CID
6483805

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.108475  LogD (pH = 7.4) 2.1162493 
Log P 2.1163495  Molar Refractivity 61.0387 cm3
Polarizability 23.429478 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.05 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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