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Home > Fluorides > 285125-02-2
285125-02-2 | 4-Cyano-2-(trifluoromethyl)phenylisothiocyanate
CAS No: 285125-02-2 Catalog No: AG01F9XB MDL No:MFCD09800705
Product Description
Catalog Number:
AG01F9XB
Chemical Name:
4-Cyano-2-(trifluoromethyl)phenylisothiocyanate
CAS Number:
285125-02-2
Molecular Formula:
C9H3F3N2S
Molecular Weight:
228.1937
MDL Number:
MFCD09800705
IUPAC Name:
4-isothiocyanato-3-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C9H3F3N2S/c10-9(11,12)7-3-6(4-13)1-2-8(7)14-5-15/h1-3H
InChI Key:
JQJUBCSLYJYXFZ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1C(F)(F)F)C#N
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.997g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.192g/mol
Monoisotopic Mass:
227.997g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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