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100501-62-0 molecular structure
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ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

ChemBase ID: 140664
Molecular Formular: C14H12F3NO3
Molecular Mass: 299.2451896
Monoisotopic Mass: 299.07692791
SMILES and InChIs

SMILES:
CCn1cc(c(=O)c2c1c(c(c(c2)F)F)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F
InChI:
InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
InChIKey:
LWLLHOVWIFISMG-UHFFFAOYSA-N

Cite this record

CBID:140664 http://www.chembase.cn/molecule-140664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
Synonyms
Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
1-Ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid ethyl ester
Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
1-乙基-6,7,8-三氟-1,4-二氢-4-氧代-3-喹啉甲酸乙酯
三氟-1,4-二氢-4-氧代-3-喹啉甲酸乙酯
CAS Number
100501-62-0
EC Number
405-880-3
MDL Number
MFCD00276022
PubChem SID
24885389
162234905
PubChem CID
5140913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5140913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8940547  LogD (pH = 7.4) 2.8940547 
Log P 2.8940547  Molar Refractivity 70.2433 cm3
Polarizability 25.350346 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204-208 °C expand Show data source
204-208°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
43-52/53 expand Show data source
Safety Statements
24-37-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H402-H412 expand Show data source
H317-H412 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
P280G-P262-P273 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
97% (dry wt.), may cont. up to 5% water expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H12F3NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 677701 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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