Home Fluorides 40018-10-8
40018-10-8,MFCD02260792
Catalog No.:AA0037FF
40018-10-8 | 3-Oxo-3-(2-(trifluoromethyl)phenyl)propanenitrile
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0037FF
Chemical Name:
3-Oxo-3-(2-(trifluoromethyl)phenyl)propanenitrile
CAS Number:
40018-10-8
Molecular Formula:
C10H6F3NO
Molecular Weight:
213.1559
MDL Number:
MFCD02260792
IUPAC Name:
3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-4H,5H2
InChI Key:
ULZOOHHGJMAKCY-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccccc1C(F)(F)F
Properties
Computed Properties
 
Complexity:
289  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.04g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.159g/mol
Monoisotopic Mass:
213.04g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  

Synonyms
 
40018-10-8 
2-TRIFLUOROMETHYLBENZOYLACETONITRILE 
ULZOOHHGJMAKCY-UHFFFAOYSA-N 
ZINC2579789 
ZX-AP008907 
1906AJ 
FCH030763 
MFCD02260792 
PC9060 
SBB094761 
2-(Trifluoromethyl)benzoylacetonitrile 
AKOS000185359 
3-oxo-3-(2-(trifluoromethyl)phenyl)propanenitrile 
BBV-074929 
MCULE-3592298071 
ACM40018108 
AJ-42859 
SC-62643 
AX8078872 
A6685 
FT-0604223 
3-Oxo-3(2-trifluoromethylphenyl)propionitrile 
3-oxo-3(2-trifluoromethyl-phenyl)-propionitrile 
3-Oxo-3-[2-(Trifluoromethyl)Phenyl]Propanenitrile 
Benzenepropanenitrile, b-oxo-2-(trifluoromethyl)- 
C10H6F3NO 
ACN-045073 
3-Oxo-3-(2-trifluoromethyl-phenyl)-propionitrile 
PubChem12078 
AC1Q4JB7 
SCHEMBL740028 
CTK4I2275 
DTXSID40504996 
Literature
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