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MFCD00142711 molecular structure
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1-[2-fluoro-4-(heptyloxy)phenyl]ethan-1-one

ChemBase ID: 100055
Molecular Formular: C15H21FO2
Molecular Mass: 252.3244432
Monoisotopic Mass: 252.15255813
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)OCCCCCCC)F)C
Canonical SMILES:
CCCCCCCOc1ccc(c(c1)F)C(=O)C
InChI:
InChI=1S/C15H21FO2/c1-3-4-5-6-7-10-18-13-8-9-14(12(2)17)15(16)11-13/h8-9,11H,3-7,10H2,1-2H3
InChIKey:
WZFGDZVTIZWPCV-UHFFFAOYSA-N

Cite this record

CBID:100055 http://www.chembase.cn/molecule-100055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-fluoro-4-(heptyloxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[2-fluoro-4-(heptyloxy)phenyl]ethanone
Synonyms
2'-Fluoro-4'-heptyloxyacetophenone 97%
MDL Number
MFCD00142711
PubChem SID
162087344
PubChem CID
2774473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8197 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.473241  H Acceptors
H Donor LogD (pH = 5.5) 4.173529 
LogD (pH = 7.4) 4.173529  Log P 4.173529 
Molar Refractivity 70.817 cm3 Polarizability 27.283764 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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