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56961-78-5 molecular structure
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2,4-dichloro-5-methylpyridine

ChemBase ID: 69448
Molecular Formular: C6H5Cl2N
Molecular Mass: 162.0166
Monoisotopic Mass: 160.97990453
SMILES and InChIs

SMILES:
c1(cc(c(cn1)C)Cl)Cl
Canonical SMILES:
Clc1ncc(c(c1)Cl)C
InChI:
InChI=1S/C6H5Cl2N/c1-4-3-9-6(8)2-5(4)7/h2-3H,1H3
InChIKey:
DUPJNQNLAKJWKU-UHFFFAOYSA-N

Cite this record

CBID:69448 http://www.chembase.cn/molecule-69448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5-methylpyridine
IUPAC Traditional name
2,4-dichloro-5-methylpyridine
Synonyms
2,4-Dichloro-5-picoline
CAS Number
56961-78-5
MDL Number
MFCD00003504
PubChem SID
162035174
PubChem CID
12643718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12643718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6972568  LogD (pH = 7.4) 2.6972613 
Log P 2.6972613  Molar Refractivity 39.6132 cm3
Polarizability 15.043211 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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