Home Nitriles Benzonitrile, 3-methyl-5-(trifluoromethyl)-

Benzonitrile, 3-methyl-5-(trifluoromethyl)-

CAS No.:
261952-04-9
Catalog Number:
AG002S7D
Molecular Formula:
C9H6F3N
Molecular Weight:
185.1458
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Product Description
Catalog Number:
AG002S7D
Chemical Name:
Benzonitrile, 3-methyl-5-(trifluoromethyl)-
CAS Number:
261952-04-9
Molecular Formula:
C9H6F3N
Molecular Weight:
185.1458
MDL Number:
MFCD01631595
IUPAC Name:
3-methyl-5-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3
InChI Key:
CSJHJNBBWUGJFY-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C)cc(c1)C(F)(F)F
Properties
Complexity:
225  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.045g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
185.149g/mol
Monoisotopic Mass:
185.045g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Properties