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352455-50-6 molecular structure
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3-ethoxy-4-[(4-fluorophenyl)methoxy]benzaldehyde

ChemBase ID: 26087
Molecular Formular: C16H15FO3
Molecular Mass: 274.2869032
Monoisotopic Mass: 274.10052256
SMILES and InChIs

SMILES:
c1(c(OCc2ccc(F)cc2)ccc(c1)C=O)OCC
Canonical SMILES:
CCOc1cc(C=O)ccc1OCc1ccc(cc1)F
InChI:
InChI=1S/C16H15FO3/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-10H,2,11H2,1H3
InChIKey:
DEOVXAQBSWGQPX-UHFFFAOYSA-N

Cite this record

CBID:26087 http://www.chembase.cn/molecule-26087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxy-4-[(4-fluorophenyl)methoxy]benzaldehyde
IUPAC Traditional name
3-ethoxy-4-[(4-fluorophenyl)methoxy]benzaldehyde
Synonyms
3-Ethoxy-4-[(4-fluorobenzyl)oxy]benzaldehyde
CAS Number
352455-50-6
MDL Number
MFCD01590573
PubChem SID
160989394
PubChem CID
773416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 773416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5943887  LogD (pH = 7.4) 3.5943887 
Log P 3.5943887  Molar Refractivity 75.146 cm3
Polarizability 28.353333 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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