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67515-59-7 | 4-Fluoro-3-(trifluoromethyl);benzonitrile
CAS No: 67515-59-7 Catalog No: AG003LDT MDL No:MFCD00061284
Product Description
Catalog Number:
AG003LDT
Chemical Name:
4-Fluoro-3-(trifluoromethyl);benzonitrile
CAS Number:
67515-59-7
Molecular Formula:
C8H3F4N
Molecular Weight:
189.1097
MDL Number:
MFCD00061284
IUPAC Name:
4-fluoro-3-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChI Key:
CQZQCORFYSSCFY-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)C(F)(F)F)F
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.113g/mol
Monoisotopic Mass:
189.02g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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