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5-Chloro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione
5-Chloro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione ID: API-9443
CAS:40707-01-5
Supplier:APIchem

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SMILES:c1(=O)oc(=O)c2c(n1C)cccc2Cl	ChemMol.com
FORMULA: C9H6ClNO3
MASS: 211.6018
EXACT MASS: 211.0036207
INTERATOMIC DISTANCES

              C   1      O   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.8250     0.0000 
   C   3    1.4357     0.8326     0.0000 
   N   4    0.8305     1.4321     1.6542     0.0000 
   C   5    1.6538     1.4333     0.8254     1.4280     0.0000 
   C   6    1.4333     1.6538     1.4316     0.8233     0.8250     0.0000 
   O   7    0.8233     1.4280     2.1888     1.4333     2.4771     2.1851 
   C   8    2.4771     2.1851     1.4250     2.1802     0.8233     1.4280 
   O   9    2.1888     1.4357     0.8250     2.4792     1.4316     2.1861 
   C  10    1.4321     2.1848     2.4792     0.8250     2.1821     1.4280 
   C  11    2.1851     2.4771     2.1833     1.4250     1.4280     0.8233 
  Cl  12    2.9793     2.4807     1.6481     2.8580     1.4301     2.1835 
   C  13    2.8583     2.9750     2.4720     2.1769     1.6466     1.4250 
   C  14    2.9750     2.8583     2.1777     2.4699     1.4250     1.6466 

              O   7      C   8      O   9      C  10      C  11     Cl  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.3004     0.0000 
   O   9    2.8637     1.6487     0.0000 
   C  10    1.6538     2.8559     3.3042     0.0000 
   C  11    2.8583     1.6500     2.8596     1.6466     0.0000 
  Cl  12    3.7841     0.8250     1.4292     3.5962     2.4750     0.0000 
   C  13    3.5945     1.4280     2.9732     2.4699     0.8233     2.1807 
   C  14    3.7792     0.8233     2.4720     2.9703     1.4280     1.4259 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 



ATOMIC CHARGES
   C   1    0.4241820937
   O   2   -0.3726304716
   C   3    0.3511691881
   N   4   -0.2627485152
   C   5    0.1025846962
   C   6    0.0724980866
   O   7   -0.2225335094
   C   8    0.0653139683
   O   9   -0.2442832368
   C  10    0.1367379598
   C  11    0.0176348923
  Cl  12   -0.0819817251
   C  13    0.0023546471
   C  14    0.0117019261


BOND ANGLES
   2    1    4   O2  Car  Nar    119.782
   2    1    7   O2  Car   O2    120.069
   4    1    7  Nar  Car   O2    120.150
   1    2    3  Car   O2  Car    120.033
   2    3    9   O2  Car   O2    120.033
   2    3    5   O2  Car  Car    119.647
   5    3    9  Car  Car   O2    120.321
   1    4    6  Car  Nar  Car    120.150
   1    4   10  Car  Nar   C3    119.782
   6    4   10  Car  Nar   C3    120.069
   6    5    8  Car  Car  Car    120.069
   3    5    6  Car  Car  Car    120.321
   3    5    8  Car  Car  Car    119.611
   4    6    5  Nar  Car  Car    120.069
   5    6   11  Car  Car  Car    120.069
   4    6   11  Nar  Car  Car    119.863
   5    8   12  Car  Car   Cl    120.360
   5    8   14  Car  Car  Car    119.863
  12    8   14   Cl  Car  Car    119.777
   6   11   13  Car  Car  Car    119.863
  11   13   14  Car  Car  Car    120.069
   8   14   13  Car  Car  Car    120.069


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    7    179.974
   9    3    2    1    179.974
   5    3    2    1      0.026
   6    4    1    2      0.026
   6    4    1    7    179.974
  10    4    1    2    179.974
  10    4    1    7      0.026
   8    5    6    4    179.974
   8    5    6   11      0.026
   3    5    6    4      0.026
   3    5    6   11    179.974
   5    6    4    1      0.026
   5    6    4   10    179.974
  11    6    4    1    179.974
  11    6    4   10      0.026
  12    8    5    6    179.974
  12    8    5    3      0.026
  14    8    5    6      0.026
  14    8    5    3    179.974
  13   11    6    5      0.026
  13   11    6    4    179.974
  14   13   11    6      0.026
   8   14   13   11      0.026
   6    5    3    2      0.026
   6    5    3    9    179.974
   8    5    3    2    179.974
   8    5    3    9      0.026
   5    8   14   13      0.026
  12    8   14   13    179.974