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270260-33-8 molecular structure
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4-(pyridin-2-yloxy)benzonitrile

ChemBase ID: 92825
Molecular Formular: C12H8N2O
Molecular Mass: 196.20472
Monoisotopic Mass: 196.06366289
SMILES and InChIs

SMILES:
n1c(cccc1)Oc1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)Oc1ccccn1
InChI:
InChI=1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H
InChIKey:
ZVQAOOXNUVKQML-UHFFFAOYSA-N

Cite this record

CBID:92825 http://www.chembase.cn/molecule-92825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-2-yloxy)benzonitrile
IUPAC Traditional name
4-(pyridin-2-yloxy)benzonitrile
Synonyms
4-(pyridin-2-yloxy)benzonitrile
4-(Pyridin-2-yloxy)benzonitrile 97%
CAS Number
270260-33-8
MDL Number
MFCD08543445
PubChem SID
162079523
PubChem CID
18525832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7062962  LogD (pH = 7.4) 2.7064128 
Log P 2.7064142  Molar Refractivity 56.177 cm3
Polarizability 21.59017 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70°C expand Show data source
Storage Warning
Irritant 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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