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Home > Fluorides > 137935-40-1
137935-40-1 | Benzene, 1-isothiocyanato-2-nitro-4-(trifluoromethyl)-
CAS No: 137935-40-1 Catalog No: AG0017NZ MDL No:
Product Description
Catalog Number:
AG0017NZ
Chemical Name:
Benzene, 1-isothiocyanato-2-nitro-4-(trifluoromethyl)-
CAS Number:
137935-40-1
Molecular Formula:
C8H3F3N2O2S
Molecular Weight:
248.1818
IUPAC Name:
1-isothiocyanato-2-nitro-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H3F3N2O2S/c9-8(10,11)5-1-2-6(12-4-16)7(3-5)13(14)15/h1-3H
InChI Key:
PHBSFRFRTKISOH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.987g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.179g/mol
Monoisotopic Mass:
247.987g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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