Home > Compound List > Compound details
1036762-58-9 molecular structure
click picture or here to close

1-[4-(trifluoromethyl)phenoxy]propan-2-one

ChemBase ID: 810698
Molecular Formular: C10H9F3O2
Molecular Mass: 218.1724696
Monoisotopic Mass: 218.05546419
SMILES and InChIs

SMILES:
C(C(=O)C)Oc1ccc(cc1)C(F)(F)F
Canonical SMILES:
CC(=O)COc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C10H9F3O2/c1-7(14)6-15-9-4-2-8(3-5-9)10(11,12)13/h2-5H,6H2,1H3
InChIKey:
JAWTZBKJCXMTDW-UHFFFAOYSA-N

Cite this record

CBID:810698 http://www.chembase.cn/molecule-810698.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)phenoxy]propan-2-one
IUPAC Traditional name
1-[4-(trifluoromethyl)phenoxy]propan-2-one
Synonyms
1-(4-TRIFLUOROMETHYLPHENOXY)-2-PROPANONE
CAS Number
1036762-58-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29493 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29493 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.274939  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 17.82729 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

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