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485828-89-5 molecular structure
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3-chloro-4-(chloromethyl)pyridine

ChemBase ID: 814979
Molecular Formular: C6H5Cl2N
Molecular Mass: 162.0166
Monoisotopic Mass: 160.97990453
SMILES and InChIs

SMILES:
n1cc(c(cc1)CCl)Cl
Canonical SMILES:
ClCc1ccncc1Cl
InChI:
InChI=1S/C6H5Cl2N/c7-3-5-1-2-9-4-6(5)8/h1-2,4H,3H2
InChIKey:
SJHYIPDRTOJPCP-UHFFFAOYSA-N

Cite this record

CBID:814979 http://www.chembase.cn/molecule-814979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(chloromethyl)pyridine
IUPAC Traditional name
3-chloro-4-(chloromethyl)pyridine
Synonyms
3-chloro-4-(chloromethyl)pyridine
CAS Number
485828-89-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37221 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37221 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) 1.9447657  LogD (pH = 7.4) 1.9468337 
Log P 1.9468602  Molar Refractivity 38.5728 cm3
Polarizability 15.021437 Å3 Polar Surface Area 12.89 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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