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77779-49-8 molecular structure
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ethyl 4-chloro-6-fluoroquinoline-3-carboxylate

ChemBase ID: 123027
Molecular Formular: C12H9ClFNO2
Molecular Mass: 253.6567632
Monoisotopic Mass: 253.03058443
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)ccc(c2)F)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)cc(cc2)F
InChI:
InChI=1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
InChIKey:
PPHSOQWURBALSQ-UHFFFAOYSA-N

Cite this record

CBID:123027 http://www.chembase.cn/molecule-123027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
Synonyms
4-Chloro-6-fluoroquinoline-3-carboxylic acid ethyl ester
Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
4-氯-6-氟喹啉-3-甲酸乙酯
CAS Number
77779-49-8
MDL Number
MFCD00173350
PubChem SID
162217380
PubChem CID
1479088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.237914  LogD (pH = 7.4) 3.2379317 
Log P 3.237932  Molar Refractivity 61.7744 cm3
Polarizability 24.790915 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.133 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 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
95% expand Show data source
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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