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112739-36-3 molecular structure
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4-(chloromethyl)-3-methylpyridine

ChemBase ID: 307006
Molecular Formular: C7H8ClN
Molecular Mass: 141.59812
Monoisotopic Mass: 141.03452694
SMILES and InChIs

SMILES:
n1cc(c(CCl)cc1)C
Canonical SMILES:
ClCc1ccncc1C
InChI:
InChI=1S/C7H8ClN/c1-6-5-9-3-2-7(6)4-8/h2-3,5H,4H2,1H3
InChIKey:
CHTNSRLYAFZQOX-UHFFFAOYSA-N

Cite this record

CBID:307006 http://www.chembase.cn/molecule-307006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-3-methylpyridine
IUPAC Traditional name
4-(chloromethyl)-3-methylpyridine
Synonyms
4-(chloromethyl)-3-methylpyridine
CAS Number
112739-36-3
112739-36-3,117934-36-8
MDL Number
MFCD13188985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5801922  LogD (pH = 7.4) 1.8508674 
Log P 1.8562368  Molar Refractivity 38.8092 cm3
Polarizability 14.848073 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

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