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261952-05-0 | Benzonitrile, 4-methyl-2-(trifluoromethyl)-
CAS No: 261952-05-0 Catalog No: AG002S7C MDL No:MFCD01631596
Product Description
Catalog Number:
AG002S7C
Chemical Name:
Benzonitrile, 4-methyl-2-(trifluoromethyl)-
CAS Number:
261952-05-0
Molecular Formula:
C9H6F3N
Molecular Weight:
185.1458
MDL Number:
MFCD01631596
IUPAC Name:
4-methyl-2-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12/h2-4H,1H3
InChI Key:
WCZWEODOIUKVHX-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1C(F)(F)F)C
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
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