Home > Compound List > Compound details
MFCD00142718 molecular structure
click picture or here to close

1-(2-fluoro-4-propoxyphenyl)ethan-1-one

ChemBase ID: 100384
Molecular Formular: C11H13FO2
Molecular Mass: 196.2181232
Monoisotopic Mass: 196.08995788
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)OCCC)F)C
Canonical SMILES:
CCCOc1ccc(c(c1)F)C(=O)C
InChI:
InChI=1S/C11H13FO2/c1-3-6-14-9-4-5-10(8(2)13)11(12)7-9/h4-5,7H,3,6H2,1-2H3
InChIKey:
ANTYCKNRZZEQGV-UHFFFAOYSA-N

Cite this record

CBID:100384 http://www.chembase.cn/molecule-100384.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluoro-4-propoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2-fluoro-4-propoxyphenyl)ethanone
Synonyms
2'-Fluoro-4'-propoxyacetophenone 97%
MDL Number
MFCD00142718
PubChem SID
162086530
PubChem CID
2774758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8851 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.473252  H Acceptors
H Donor LogD (pH = 5.5) 2.3952544 
LogD (pH = 7.4) 2.3952544  Log P 2.3952544 
Molar Refractivity 52.413 cm3 Polarizability 19.940063 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle