Home > Compound List > Compound details
40018-10-8 molecular structure
click picture or here to close

3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

ChemBase ID: 100503
Molecular Formular: C10H6F3NO
Molecular Mass: 213.1559496
Monoisotopic Mass: 213.04014848
SMILES and InChIs

SMILES:
FC(c1c(cccc1)C(=O)CC#N)(F)F
Canonical SMILES:
N#CCC(=O)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-4H,5H2
InChIKey:
ULZOOHHGJMAKCY-UHFFFAOYSA-N

Cite this record

CBID:100503 http://www.chembase.cn/molecule-100503.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
IUPAC Traditional name
3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
Synonyms
3-Oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
2-(Trifluoromethyl)benzoylacetonitrile
3-Oxo-3-(2-trifluoromethyl-phenyl)-propionitrile
CAS Number
40018-10-8
MDL Number
MFCD02260792
PubChem SID
162086477
PubChem CID
12630807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12630807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.224069  H Acceptors
H Donor LogD (pH = 5.5) 2.358101 
LogD (pH = 7.4) 2.2983048  Log P 2.3589191 
Molar Refractivity 47.7579 cm3 Polarizability 16.98908 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic 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