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127142-66-9 | Benzene, 1-chloro-4-isothiocyanato-2-nitro-
CAS No: 127142-66-9 Catalog No: AG000WPL MDL No:MFCD00041236
Product Description
Catalog Number:
AG000WPL
Chemical Name:
Benzene, 1-chloro-4-isothiocyanato-2-nitro-
CAS Number:
127142-66-9
Molecular Formula:
C7H3ClN2O2S
Molecular Weight:
214.6289
MDL Number:
MFCD00041236
IUPAC Name:
1-chloro-4-isothiocyanato-2-nitrobenzene
InChI:
InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H
InChI Key:
ZXGZBHIDSJXKLE-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)[N+](=O)[O-])Cl
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.96g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.623g/mol
Monoisotopic Mass:
213.96g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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