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Home > Fluorides > 1000571-48-1
1000571-48-1 | 2-Cyano-6-(trifluoromethyl)phenylisothiocyanate
CAS No: 1000571-48-1 Catalog No: AG01F2T8 MDL No:
Product Description
Catalog Number:
AG01F2T8
Chemical Name:
2-Cyano-6-(trifluoromethyl)phenylisothiocyanate
CAS Number:
1000571-48-1
Molecular Formula:
C9H3F3N2S
Molecular Weight:
228.1937
IUPAC Name:
2-isothiocyanato-3-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C9H3F3N2S/c10-9(11,12)7-3-1-2-6(4-13)8(7)14-5-15/h1-3H
InChI Key:
HAXQTOALQRCWOW-UHFFFAOYSA-N
SMILES:
S=C=Nc1c(C#N)cccc1C(F)(F)F
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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