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239463-89-9 molecular structure
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4-chloro-6,8-difluoroquinoline

ChemBase ID: 97508
Molecular Formular: C9H4ClF2N
Molecular Mass: 199.5845664
Monoisotopic Mass: 199.00003325
SMILES and InChIs

SMILES:
n1ccc(c2c1c(cc(c2)F)F)Cl
Canonical SMILES:
Fc1cc(F)c2c(c1)c(Cl)ccn2
InChI:
InChI=1S/C9H4ClF2N/c10-7-1-2-13-9-6(7)3-5(11)4-8(9)12/h1-4H
InChIKey:
NBYDBLFWTPXYFH-UHFFFAOYSA-N

Cite this record

CBID:97508 http://www.chembase.cn/molecule-97508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6,8-difluoroquinoline
IUPAC Traditional name
4-chloro-6,8-difluoroquinoline
Synonyms
4-Chloro-6,8-difluoroquinoline
4-Chloro-6,8-difluoroquinoline
CAS Number
239463-89-9
MDL Number
MFCD00278782
PubChem SID
162084115
PubChem CID
2736502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0203478  LogD (pH = 7.4) 3.020349 
Log P 3.020349  Molar Refractivity 45.2169 cm3
Polarizability 18.19358 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
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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