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1000577-12-7 | 2-Methyl-3-(trifluoromethyl)phenylisothiocyanate
CAS No: 1000577-12-7 Catalog No: AG01F2R0 MDL No:MFCD09800792
Product Description
Catalog Number:
AG01F2R0
Chemical Name:
2-Methyl-3-(trifluoromethyl)phenylisothiocyanate
CAS Number:
1000577-12-7
Molecular Formula:
C9H6F3NS
Molecular Weight:
217.2108
MDL Number:
MFCD09800792
IUPAC Name:
1-isothiocyanato-2-methyl-3-(trifluoromethyl)benzene
InChI:
InChI=1S/C9H6F3NS/c1-6-7(9(10,11)12)3-2-4-8(6)13-5-14/h2-4H,1H3
InChI Key:
BIBIVOJGQBWOHL-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1C)C(F)(F)F
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.017g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.209g/mol
Monoisotopic Mass:
217.017g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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