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562074-59-3 molecular structure
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5-(chloromethyl)pyridine-3-carbonitrile

ChemBase ID: 802162
Molecular Formular: C7H5ClN2
Molecular Mass: 152.581
Monoisotopic Mass: 152.01412585
SMILES and InChIs

SMILES:
c1c(cncc1CCl)C#N
Canonical SMILES:
ClCc1cncc(c1)C#N
InChI:
InChI=1S/C7H5ClN2/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H,2H2
InChIKey:
XHUTYLPZWIBCIZ-UHFFFAOYSA-N

Cite this record

CBID:802162 http://www.chembase.cn/molecule-802162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)pyridine-3-carbonitrile
IUPAC Traditional name
5-(chloromethyl)pyridine-3-carbonitrile
Synonyms
5-(CHLOROMETHYL)NICOTINONITRILE
CAS Number
562074-59-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18570 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18570 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) 1.1988965  LogD (pH = 7.4) 1.1989114 
Log P 1.1989117  Molar Refractivity 39.4896 cm3
Polarizability 14.935049 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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