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1346707-16-1 molecular structure
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3-{[(4-chloropyridin-2-yl)oxy]methyl}benzonitrile

ChemBase ID: 796354
Molecular Formular: C13H9ClN2O
Molecular Mass: 244.67636
Monoisotopic Mass: 244.0403406
SMILES and InChIs

SMILES:
c1(cc(ccc1)COc1nccc(c1)Cl)C#N
Canonical SMILES:
N#Cc1cccc(c1)COc1nccc(c1)Cl
InChI:
InChI=1S/C13H9ClN2O/c14-12-4-5-16-13(7-12)17-9-11-3-1-2-10(6-11)8-15/h1-7H,9H2
InChIKey:
LSMGITPAAZWGJL-UHFFFAOYSA-N

Cite this record

CBID:796354 http://www.chembase.cn/molecule-796354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-chloropyridin-2-yl)oxy]methyl}benzonitrile
IUPAC Traditional name
3-{[(4-chloropyridin-2-yl)oxy]methyl}benzonitrile
Synonyms
3-(((4-Chloropyridin-2-yl)oxy)Methyl)benzonitrile
CAS Number
1346707-16-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2444 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2444 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.376889  LogD (pH = 7.4) 3.3769727 
Log P 3.3769736  Molar Refractivity 65.8168 cm3
Polarizability 25.245354 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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