Home > Compound List > Compound details
71682-94-5 molecular structure
click picture or here to close

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

ChemBase ID: 43374
Molecular Formular: C10H6F3NO
Molecular Mass: 213.1559496
Monoisotopic Mass: 213.04014848
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CC#N)C(F)(F)F
Canonical SMILES:
N#CCC(=O)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
InChIKey:
FSYIJSKUDBUEQZ-UHFFFAOYSA-N

Cite this record

CBID:43374 http://www.chembase.cn/molecule-43374.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
IUPAC Traditional name
3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
Synonyms
4-(Trifluoromethyl)benzoylacetonitrile
3-Oxo-3-(4-trifluoromethyl-phenyl)-propionitrile
3-Oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CAS Number
71682-94-5
MDL Number
MFCD02260793
PubChem SID
162048137
PubChem CID
10560526

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.713425  H Acceptors
H Donor LogD (pH = 5.5) 2.3586538 
LogD (pH = 7.4) 2.3383324  Log P 2.3589191 
Molar Refractivity 47.7579 cm3 Polarizability 16.987915 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43 - 45 °C expand Show data source
43-45°C expand Show data source
48 - 50°C expand Show data source
Hydrophobicity(logP)
1.735 expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
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