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1060803-04-4 molecular structure
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1-[4-(trifluoromethoxy)phenoxy]propan-2-one

ChemBase ID: 810699
Molecular Formular: C10H9F3O3
Molecular Mass: 234.1718696
Monoisotopic Mass: 234.05037881
SMILES and InChIs

SMILES:
C(C(=O)C)Oc1ccc(cc1)OC(F)(F)F
Canonical SMILES:
CC(=O)COc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C10H9F3O3/c1-7(14)6-15-8-2-4-9(5-3-8)16-10(11,12)13/h2-5H,6H2,1H3
InChIKey:
VKSWRWPSJOFFLI-UHFFFAOYSA-N

Cite this record

CBID:810699 http://www.chembase.cn/molecule-810699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethoxy)phenoxy]propan-2-one
IUPAC Traditional name
1-[4-(trifluoromethoxy)phenoxy]propan-2-one
Synonyms
1-(4-TRIFLUOROMETHOXYPHENOXY)-2-PROPANONE
CAS Number
1060803-04-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29494 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29494 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.27468  H Acceptors
H Donor LogD (pH = 5.5) 3.054295 
LogD (pH = 7.4) 3.054295  Log P 3.054295 
Molar Refractivity 45.2272 cm3 Polarizability 18.617794 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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