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306934-77-0 molecular structure
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1-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}ethan-1-one

ChemBase ID: 40522
Molecular Formular: C15H12ClFO2
Molecular Mass: 278.7059832
Monoisotopic Mass: 278.05098552
SMILES and InChIs

SMILES:
c1(COc2ccc(C(=O)C)cc2)c(F)cccc1Cl
Canonical SMILES:
CC(=O)c1ccc(cc1)OCc1c(F)cccc1Cl
InChI:
InChI=1S/C15H12ClFO2/c1-10(18)11-5-7-12(8-6-11)19-9-13-14(16)3-2-4-15(13)17/h2-8H,9H2,1H3
InChIKey:
DNORLLXKDXLDLS-UHFFFAOYSA-N

Cite this record

CBID:40522 http://www.chembase.cn/molecule-40522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}ethan-1-one
IUPAC Traditional name
1-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}ethanone
Synonyms
1-[4-(2-Chloro-6-fluorobenzyloxy)phenyl]ethan-1-one
4'-(2-Chloro-6-fluorobenzyloxy)acetophenone 97%
1-{4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-1-ethanone
CAS Number
306934-77-0
MDL Number
MFCD02179827
PubChem SID
162045285
PubChem CID
2773632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.270828  H Acceptors
H Donor LogD (pH = 5.5) 3.844442 
LogD (pH = 7.4) 3.844442  Log P 3.844442 
Molar Refractivity 72.5578 cm3 Polarizability 27.724049 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
91 - 93 °C expand Show data source
91-93°C expand Show data source
92-95°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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