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2806-29-3 molecular structure
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2-chloro-4-(trifluoromethyl)quinoline

ChemBase ID: 53686
Molecular Formular: C10H5ClF3N
Molecular Mass: 231.6016096
Monoisotopic Mass: 231.00626151
SMILES and InChIs

SMILES:
n1c(cc(c2ccccc12)C(F)(F)F)Cl
Canonical SMILES:
Clc1nc2ccccc2c(c1)C(F)(F)F
InChI:
InChI=1S/C10H5ClF3N/c11-9-5-7(10(12,13)14)6-3-1-2-4-8(6)15-9/h1-5H
InChIKey:
FNDXRWXUIYHEDU-UHFFFAOYSA-N

Cite this record

CBID:53686 http://www.chembase.cn/molecule-53686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(trifluoromethyl)quinoline
IUPAC Traditional name
2-chloro-4-(trifluoromethyl)quinoline
Synonyms
2-Chloro-4-(trifluoromethyl)quinoline
CAS Number
2806-29-3
MDL Number
MFCD03407381
PubChem SID
162058449
PubChem CID
2782912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8329685  LogD (pH = 7.4) 3.8329709 
Log P 3.8329709  Molar Refractivity 51.8191 cm3
Polarizability 19.935947 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
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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