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137386-78-8 molecular structure
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3-(pyridin-2-yloxy)benzaldehyde

ChemBase ID: 76333
Molecular Formular: C12H9NO2
Molecular Mass: 199.20536
Monoisotopic Mass: 199.06332853
SMILES and InChIs

SMILES:
n1ccccc1Oc1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccc(c1)Oc1ccccn1
InChI:
InChI=1S/C12H9NO2/c14-9-10-4-3-5-11(8-10)15-12-6-1-2-7-13-12/h1-9H
InChIKey:
YGXYNKLOBXMTGL-UHFFFAOYSA-N

Cite this record

CBID:76333 http://www.chembase.cn/molecule-76333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-2-yloxy)benzaldehyde
IUPAC Traditional name
3-(pyridin-2-yloxy)benzaldehyde
Synonyms
3-(pyrid-2-yloxy)benzaldehyde
3-(Pyridin-2-yloxy)benzaldehyde
CAS Number
137386-78-8
MDL Number
MFCD03840110
PubChem SID
162041239
PubChem CID
2735363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5627027  LogD (pH = 7.4) 2.562819 
Log P 2.5628204  Molar Refractivity 57.0394 cm3
Polarizability 21.651506 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source
Purity
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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