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10177-21-6 molecular structure
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4-chloro-2-(chloromethyl)pyridine

ChemBase ID: 282030
Molecular Formular: C6H5Cl2N
Molecular Mass: 162.0166
Monoisotopic Mass: 160.97990453
SMILES and InChIs

SMILES:
n1c(cc(cc1)Cl)CCl
Canonical SMILES:
ClCc1nccc(c1)Cl
InChI:
InChI=1S/C6H5Cl2N/c7-4-6-3-5(8)1-2-9-6/h1-3H,4H2
InChIKey:
LMYLEZYGXCVCEY-UHFFFAOYSA-N

Cite this record

CBID:282030 http://www.chembase.cn/molecule-282030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(chloromethyl)pyridine
IUPAC Traditional name
4-chloro-2-(chloromethyl)pyridine
Synonyms
4-chloro-2-(chloromethyl)pyridine
CAS Number
10177-21-6
MDL Number
MFCD07774098
PubChem SID
180667561
PubChem CID
13052901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13052901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.026924  LogD (pH = 7.4) 2.0283144 
Log P 2.028332  Molar Refractivity 38.0506 cm3
Polarizability 15.00765 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.004 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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