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101990-73-2 molecular structure
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2-chloro-4-(chloromethyl)pyridine

ChemBase ID: 53927
Molecular Formular: C6H5Cl2N
Molecular Mass: 162.0166
Monoisotopic Mass: 160.97990453
SMILES and InChIs

SMILES:
c1cnc(cc1CCl)Cl
Canonical SMILES:
ClCc1ccnc(c1)Cl
InChI:
InChI=1S/C6H5Cl2N/c7-4-5-1-2-9-6(8)3-5/h1-3H,4H2
InChIKey:
QELZCGMVHLQNSO-UHFFFAOYSA-N

Cite this record

CBID:53927 http://www.chembase.cn/molecule-53927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(chloromethyl)pyridine
IUPAC Traditional name
2-chloro-4-(chloromethyl)pyridine
Synonyms
2-Chloro-4-chloromethyl-pyridine
2-chloro-4-(chloromethyl)pyridine
CAS Number
101990-73-2
MDL Number
MFCD09991655
MFCDN/A9991655
PubChem SID
162058690
PubChem CID
11126573

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1670225  LogD (pH = 7.4) 2.1670372 
Log P 2.1670372  Molar Refractivity 39.6341 cm3
Polarizability 15.06284 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.004 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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