Home > Compound List > Compound details
122454-46-0 molecular structure
click picture or here to close

3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile

ChemBase ID: 9163
Molecular Formular: C10H6F3NO2
Molecular Mass: 229.1553496
Monoisotopic Mass: 229.0350631
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)CC#N)OC(F)(F)F
Canonical SMILES:
N#CCC(=O)c1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
InChIKey:
IYZQGBBCANKWMX-UHFFFAOYSA-N

Cite this record

CBID:9163 http://www.chembase.cn/molecule-9163.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
IUPAC Traditional name
3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
Synonyms
3-Oxo-3-[4-(trifluoromethoxy)phenyl]propionitrile
4-(Trifluoromethoxy)benzoylacetonitrile 97%
3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
4-(Trifluoromethoxy)benzoyl acetonitrile
CAS Number
122454-46-0
MDL Number
MFCD00052146
PubChem SID
160972470
PubChem CID
2777239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.826894  H Acceptors
H Donor LogD (pH = 5.5) 2.9119778 
LogD (pH = 7.4) 2.896243  Log P 2.9121823 
Molar Refractivity 44.8545 cm3 Polarizability 17.781538 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% 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