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104325-51-1 molecular structure
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3-(chloromethyl)quinoline

ChemBase ID: 282524
Molecular Formular: C10H8ClN
Molecular Mass: 177.63022
Monoisotopic Mass: 177.03452694
SMILES and InChIs

SMILES:
n1c2c(cc(c1)CCl)cccc2
Canonical SMILES:
ClCc1cnc2c(c1)cccc2
InChI:
InChI=1S/C10H8ClN/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6H2
InChIKey:
DSOGFOBIDOVCHN-UHFFFAOYSA-N

Cite this record

CBID:282524 http://www.chembase.cn/molecule-282524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)quinoline
IUPAC Traditional name
3-(chloromethyl)quinoline
Synonyms
3-(chloromethyl)quinoline
3-CHLOROMETHYL-QUINOLINE
CAS Number
104325-51-1
MDL Number
MFCD03412551
PubChem SID
180668055
PubChem CID
10866893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10866893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6987538  LogD (pH = 7.4) 2.7178924 
Log P 2.7181425  Molar Refractivity 49.8462 cm3
Polarizability 20.623579 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)
2.591 expand Show data source
Purity
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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