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5-CHLORO-2-METHOXYPHENYL ISOTHIOCYANATE
5-CHLORO-2-METHOXYPHENYL ISOTHIOCYANATE
ID: BP-11153
CAS:63429-99-2
Supplier:BroadPharm

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SMILES:C(=Nc1cc(ccc1OC)Cl)=S	
FORMULA: C8H6ClNOS
MASS: 199.6573
EXACT MASS: 198.9858625
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.3285     0.0000 
   N   3    1.4260     1.4261     0.0000 
   C   4    2.6117     1.4286     2.4689     0.0000 
   S   5    1.4318     3.5966     2.8578     3.4172     0.0000 
   C   6    3.6669     1.4252     2.4602     2.4837     4.9985     0.0000 
   C   7    4.7983     2.4744     3.7753     2.8681     5.9971     1.4408 
   C   8    4.0518     2.4800     3.7834     1.4408     4.7619     2.8746 
   C   9    4.9367     2.8431     4.2692     2.4792     5.8899     2.4701 
  Cl  10    4.9329     3.8099     4.9826     2.5139     5.2916     4.3175 
   O  11    4.2612     2.4837     2.8493     3.7964     5.6865     1.4373 
   C  12    3.8415     2.8713     2.4719     4.2998     5.2458     2.4832 

              C   7      C   8      C   9     Cl  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4837     0.0000 
   C   9    1.4143     1.4365     0.0000 
  Cl  10    3.7928     1.4431     2.4899     0.0000 
   O  11    2.4953     4.3118     3.7838     5.7547     0.0000 
   C  12    3.8017     5.1762     4.9533     6.5912     1.4319     0.0000 




ATOMIC CHARGES
   C   1    0.0415735490
   C   2    0.1255821309
   N   3   -0.1929867106
   C   4    0.0343544113
   S   5    0.0206669990
   C   6    0.1569839713
   C   7    0.0393540027
   C   8    0.0593956765
   C   9    0.0146078184
  Cl  10   -0.0821912886
   O  11   -0.4698828759
   C  12    0.2525423159


BOND ANGLES
   3    1    5   N2   C1   S2    179.707
   3    2    4   N2  Car  Car    119.736
   3    2    6   N2  Car  Car    119.270
   4    2    6  Car  Car  Car    120.994
   1    3    2   C1   N2  Car    109.457
   2    4    8  Car  Car  Car    119.613
   2    6    7  Car  Car  Car    119.393
   2    6   11  Car  Car   O3    120.379
   7    6   11  Car  Car   O3    120.227
   6    7    9  Car  Car  Car    119.799
   4    8   10  Car  Car   Cl    121.315
   4    8    9  Car  Car  Car    118.999
   9    8   10  Car  Car   Cl    119.685
   7    9    8  Car  Car  Car    121.202
   6   11   12  Car   O3   C3    119.876


TORSION ANGLES
   4    2    3    1      0.026
   6    2    3    1    179.974
   2    3    1    5    179.974
   8    4    2    3    179.974
   8    4    2    6      0.026
   7    6    2    3    179.974
   7    6    2    4      0.026
  11    6    2    3      0.026
  11    6    2    4    179.974
   9    7    6    2      0.026
   9    7    6   11    179.974
  10    8    4    2    179.974
   9    8    4    2      0.026
   8    9    7    6      0.026
  12   11    6    2      0.026
  12   11    6    7    179.974
   7    9    8    4      0.026
   7    9    8   10    179.974