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16588-71-9 | 1-Isocyanato-3-nitro-5-trifluoromethylbenzene
CAS No: 16588-71-9 Catalog No: AG01EUAY MDL No:
Product Description
Catalog Number:
AG01EUAY
Chemical Name:
1-Isocyanato-3-nitro-5-trifluoromethylbenzene
CAS Number:
16588-71-9
Molecular Formula:
C8H3F3N2O3
Molecular Weight:
232.1162
IUPAC Name:
1-isocyanato-3-nitro-5-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H3F3N2O3/c9-8(10,11)5-1-6(12-4-14)3-7(2-5)13(15)16/h1-3H
InChI Key:
VSAGYKALAGRDRZ-UHFFFAOYSA-N
SMILES:
O=C=Nc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.01g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.118g/mol
Monoisotopic Mass:
232.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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