Home Nitriles Benzeneacetonitrile, 3-fluoro-4-(trifluoromethyl)-

Benzeneacetonitrile, 3-fluoro-4-(trifluoromethyl)-

CAS No.:
247113-90-2
Catalog Number:
AG002P54
Molecular Formula:
C9H5F4N
Molecular Weight:
203.1363
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Product Description
Catalog Number:
AG002P54
Chemical Name:
Benzeneacetonitrile, 3-fluoro-4-(trifluoromethyl)-
CAS Number:
247113-90-2
Molecular Formula:
C9H5F4N
Molecular Weight:
203.1363
MDL Number:
MFCD00236305
IUPAC Name:
2-[3-fluoro-4-(trifluoromethyl)phenyl]acetonitrile
InChI:
InChI=1S/C9H5F4N/c10-8-5-6(3-4-14)1-2-7(8)9(11,12)13/h1-2,5H,3H2
InChI Key:
SQAMKWHPORKALE-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(c(c1)F)C(F)(F)F
Properties
Complexity:
239  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.036g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.14g/mol
Monoisotopic Mass:
203.036g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Properties