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64285-95-6 | 4-(Trifluoromethoxy)phenyl isothiocyanate
CAS No: 64285-95-6 Catalog No: AG003KB9 MDL No:MFCD00042412
Product Description
Catalog Number:
AG003KB9
Chemical Name:
4-(Trifluoromethoxy)phenyl isothiocyanate
CAS Number:
64285-95-6
Molecular Formula:
C8H4F3NOS
Molecular Weight:
219.1837
MDL Number:
MFCD00042412
IUPAC Name:
1-isothiocyanato-4-(trifluoromethoxy)benzene
InChI:
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
InChI Key:
JKSZUQPHKOPVHF-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)OC(F)(F)F
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.997g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.181g/mol
Monoisotopic Mass:
218.997g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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