4-Nitrobenzoyl Isothiocyanate
  -molcms-05222605532D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
>  <ProductName>
4-Nitrobenzoyl Isothiocyanate

>  <CASNumber>
28115-92-6

>  <MolecularFormula>
C8H4N2O3S

>  <MDLNo>
MFCD00041252

>  <MolWt>
208.19

>  <BoilingPoint>
187 ��C

>  <MeltingPoint>
90 ��C

>  <MolFile>


>  <Smiles>
C1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N=C=S

$$$$