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400878-24-2 molecular structure
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1-{2-[(4-fluorophenyl)methoxy]phenyl}ethan-1-one

ChemBase ID: 41680
Molecular Formular: C15H13FO2
Molecular Mass: 244.2609232
Monoisotopic Mass: 244.08995788
SMILES and InChIs

SMILES:
c1(C(=O)C)c(OCc2ccc(F)cc2)cccc1
Canonical SMILES:
Fc1ccc(cc1)COc1ccccc1C(=O)C
InChI:
InChI=1S/C15H13FO2/c1-11(17)14-4-2-3-5-15(14)18-10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
InChIKey:
GVLDMYWQSWDCMI-UHFFFAOYSA-N

Cite this record

CBID:41680 http://www.chembase.cn/molecule-41680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(4-fluorophenyl)methoxy]phenyl}ethan-1-one
IUPAC Traditional name
1-{2-[(4-fluorophenyl)methoxy]phenyl}ethanone
Synonyms
1-{2-[(4-Fluorobenzyl)oxy]phenyl}-1-ethanone
2'-(4-Fluorobenzyloxy)acetophenone
CAS Number
400878-24-2
MDL Number
MFCD03001269
PubChem SID
162046443
PubChem CID
737910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.617917  H Acceptors
H Donor LogD (pH = 5.5) 3.2403972 
LogD (pH = 7.4) 3.2403972  Log P 3.2403972 
Molar Refractivity 67.753 cm3 Polarizability 25.822485 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56 - 58 °C expand Show data source
56-58°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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