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63010-72-0 molecular structure
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4-chloro-8-fluoroquinoline

ChemBase ID: 7690
Molecular Formular: C9H5ClFN
Molecular Mass: 181.5941032
Monoisotopic Mass: 181.00945507
SMILES and InChIs

SMILES:
c1cc(c2c(c1)c(ccn2)Cl)F
Canonical SMILES:
Clc1ccnc2c1cccc2F
InChI:
InChI=1S/C9H5ClFN/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
InChIKey:
NUIMKHDPMIPYFI-UHFFFAOYSA-N

Cite this record

CBID:7690 http://www.chembase.cn/molecule-7690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-8-fluoroquinoline
IUPAC Traditional name
4-chloro-8-fluoroquinoline
Synonyms
4-Chloro-8-fluoroquinoline
4-Chloro-8-fluoro-quinoline
4-Chloro-8-fluoroquinoline
4-氯-8-氟喹啉
CAS Number
63010-72-0
MDL Number
MFCD00278785
PubChem SID
160970997
PubChem CID
2736587

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.877638  LogD (pH = 7.4) 2.877647 
Log P 2.8776472  Molar Refractivity 45.0005 cm3
Polarizability 18.470015 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.849 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
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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