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952183-53-8 molecular structure
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ethyl 4-cyano-3-fluorobenzoate

ChemBase ID: 43394
Molecular Formular: C10H8FNO2
Molecular Mass: 193.1744232
Monoisotopic Mass: 193.05390672
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)OCC)F)C#N
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)F)C#N
InChI:
InChI=1S/C10H8FNO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3
InChIKey:
OEYSQQVQGGLOQP-UHFFFAOYSA-N

Cite this record

CBID:43394 http://www.chembase.cn/molecule-43394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-cyano-3-fluorobenzoate
IUPAC Traditional name
ethyl 4-cyano-3-fluorobenzoate
Synonyms
Ethyl 4-cyano-3-fluorobenzenecarboxylate
CAS Number
952183-53-8
MDL Number
MFCD09607944
PubChem SID
162048157
PubChem CID
21284546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21284546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3323288  LogD (pH = 7.4) 2.3323288 
Log P 2.3323288  Molar Refractivity 48.7699 cm3
Polarizability 18.14883 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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