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117322-88-0 molecular structure
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1-[3-(trifluoromethyl)phenoxy]propan-2-one

ChemBase ID: 810713
Molecular Formular: C10H9F3O2
Molecular Mass: 218.1724696
Monoisotopic Mass: 218.05546419
SMILES and InChIs

SMILES:
C(C(=O)C)Oc1cc(ccc1)C(F)(F)F
Canonical SMILES:
CC(=O)COc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C10H9F3O2/c1-7(14)6-15-9-4-2-3-8(5-9)10(11,12)13/h2-5H,6H2,1H3
InChIKey:
LFGYKNVJPGEVMJ-UHFFFAOYSA-N

Cite this record

CBID:810713 http://www.chembase.cn/molecule-810713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)phenoxy]propan-2-one
IUPAC Traditional name
1-[3-(trifluoromethyl)phenoxy]propan-2-one
Synonyms
1-(3-TRIFLUOROMETHYLPHENOXY)-2-PROPANONE
CAS Number
117322-88-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29510 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29510 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.275091  H Acceptors
H Donor LogD (pH = 5.5) 2.5010319 
LogD (pH = 7.4) 2.5010319  Log P 2.5010319 
Molar Refractivity 48.1306 cm3 Polarizability 17.827374 Å3
Polar Surface Area 26.3 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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