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5,5'-[1,2-phenylenebis(oxymethylene)]bis(4-chloro-3-methylisoxazole)

5,5'-[1,2-phenylenebis(oxymethylene)]bis(4-chloro-3-methylisoxazole) ID: BBC/523
Supplier:Aronis

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SMILES:c1(ccccc1OCc1c(c(no1)C)Cl)OCc1c(c(no1)C)Cl	
FORMULA: C16H14Cl2N2O4
MASS: 369.1994
EXACT MASS: 368.0330623
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8219     0.0000 
   C   3    1.4216     0.8201     0.0000 
   C   4    1.6412     1.4218     0.8217     0.0000 
   C   5    1.4179     1.6416     1.4245     0.8251     0.0000 
   C   6    0.8175     1.4211     1.6422     1.4233     0.8187     0.0000 
   O   7    0.8249     1.4256     2.1750     2.4661     2.1713     1.4217 
   O   8    1.4219     2.1747     2.4671     2.1776     1.4231     0.8250 
   C   9    2.1753     2.8500     2.9677     2.4712     1.6461     1.4289 
   C  10    2.8508     3.5880     3.7734     3.2961     2.4711     2.1827 
   C  11    1.4289     2.1794     2.8504     2.9663     2.4638     1.6450 
   C  12    2.1827     2.8546     3.5885     3.7722     3.2888     2.4701 
   C  13    2.8982     3.6235     4.3194     4.4119     3.8341     3.0319 
   C  14    3.5182     4.1698     4.9195     5.1008     4.5789     3.7645 
   N  15    3.3473     3.8779     4.6746     4.9841     4.5789     3.7639 
   O  16    2.5497     3.0543     3.8543     4.1908     3.8343     3.0308 
   C  17    3.6150     4.3138     4.4075     3.8353     3.0265     2.8931 
   C  18    4.1610     4.9135     5.0958     4.5797     3.7588     3.5123 
   N  19    3.8689     4.6681     4.9785     4.5792     3.7581     3.3407 
   O  20    3.0453     3.8477     4.1850     3.8342     3.0249     2.5429 
   C  21    4.3126     4.9846     5.7233     5.8678     5.3041     4.5000 
  Cl  22    3.1550     3.9491     4.5506     4.4934     3.8100     3.0704 
   C  23    4.9758     5.7173     5.8630     5.3052     4.4944     4.3069 
  Cl  24    3.9385     4.5427     4.4866     3.8086     3.0625     3.1483 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.6405     0.0000 
   C   9    2.4655     0.8250     0.0000 
   C  10    2.9648     1.4289     0.8250     0.0000 
   C  11    0.8250     1.4195     2.1722     2.4635     0.0000 
   C  12    1.4290     2.1740     2.8473     2.9620     0.8251     0.0000 
   C  13    2.2078     2.5429     3.0490     2.9346     1.4705     0.8235 
   C  14    2.7491     3.3405     3.8727     3.7452     2.1361     1.3357 
   N  15    2.5267     3.5116     4.1655     4.1901     2.1373     1.3377 
   O  16    1.7250     2.8920     3.6199     3.7847     1.4734     0.8288 
   C  17    3.7794     2.2036     1.4652     0.8210     3.2813     3.7449 
   C  18    4.1851     2.7436     2.1297     1.3298     3.5644     3.8662 
   N  19    3.7406     2.5201     2.1303     1.3307     3.0309     3.2018 
   O  20    2.9299     1.7182     1.4665     0.8233     2.2526     2.5351 
   C  21    3.5606     3.9990     4.4367     4.1795     2.9050     2.1352 
  Cl  22    2.6166     2.4065     2.6999     2.3863     1.7948     1.4680 
   C  23    5.0098     3.5552     2.8990     2.1297     4.3800     4.6439 
  Cl  24    4.2495     2.6116     1.7896     1.4673     3.8680     4.4215 

              C  13      C  14      N  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 
   N  15    1.3349     0.8250     0.0000 
   O  16    1.3348     1.3348     0.8249     0.0000 
   C  17    3.6321     4.4176     4.9277     4.5723     0.0000 
   C  18    3.5758     4.2924     4.9092     4.6871     0.8250     0.0000 
   N  19    2.8190     3.5006     4.1528     4.0028     1.3349     0.8251 
   O  20    2.3156     3.0873     3.6321     3.3593     1.3348     1.3348 
   C  21    1.4702     0.8250     1.4702     2.1347     4.7620     4.4980 
  Cl  22    0.8250     1.4694     2.1345     2.1351     2.9880     2.8231 
   C  23    4.2891     4.9584     5.6227     5.4562     1.4701     0.8250 
  Cl  24    4.3903     5.1915     5.6571     5.2391     0.8250     1.4709 

              N  19      O  20      C  21     Cl  22      C  23     Cl  24
              ------------------------------------------------------------------
   N  19    0.0000 
   O  20    0.8249     0.0000 
   C  21    3.6758     3.4355     0.0000 
  Cl  22    2.0352     1.6540     1.7935     0.0000 
   C  23    1.4702     2.1346     5.0704     3.4998     0.0000 
  Cl  24    2.1352     2.1344     5.5698     3.7857     1.7961     0.0000 




ATOMIC CHARGES
   C   1    0.1728775147
   C   2    0.0400642202
   C   3    0.0033188905
   C   4    0.0033188905
   C   5    0.0400642202
   C   6    0.1728775147
   O   7   -0.4640945196
   O   8   -0.4640945196
   C   9    0.2727645338
   C  10    0.2083450732
   C  11    0.2727645338
   C  12    0.2083450732
   C  13    0.1108425234
   C  14    0.1112702716
   N  15   -0.0807110814
   O  16   -0.3533979906
   C  17    0.1108425234
   C  18    0.1112702716
   N  19   -0.0807110814
   O  20   -0.3533979906
   C  21    0.0565689618
  Cl  22   -0.0778483975
   C  23    0.0565689618
  Cl  24   -0.0778483975


BOND ANGLES
   2    1    6  Car  Car  Car    120.180
   6    1    7  Car  Car   O3    119.910
   2    1    7  Car  Car   O3    119.910
   1    2    3  Car  Car  Car    119.936
   2    3    4  Car  Car  Car    120.008
   3    4    5  Car  Car  Car    119.783
   4    5    6  Car  Car  Car    119.967
   1    6    8  Car  Car   O3    119.933
   1    6    5  Car  Car  Car    120.127
   5    6    8  Car  Car   O3    119.940
   1    7   11  Car   O3   C3    119.998
   6    8    9  Car   O3   C3    120.002
   8    9   10   O3   C3  Car    120.002
  17   10   20  Car  Car   O2    108.542
   9   10   17   C3  Car  Car    125.786
   9   10   20   C3  Car   O2    125.671
   7   11   12   O3   C3  Car    120.003
  11   12   13   C3  Car  Car    126.248
  11   12   16   C3  Car   O2    125.974
  13   12   16  Car  Car   O2    107.778
  12   13   14  Car  Car  Car    108.242
  12   13   22  Car  Car   Cl    125.878
  14   13   22  Car  Car   Cl    125.881
  13   14   15  Car  Car  Nar    108.000
  13   14   21  Car  Car   C3    125.997
  15   14   21  Nar  Car   C3    126.003
  14   15   16  Car  Nar   O2    107.994
  12   16   15  Car   O2  Nar    107.987
  10   17   18  Car  Car  Car    107.784
  10   17   24  Car  Car   Cl    126.105
  18   17   24  Car  Car   Cl    126.111
  17   18   19  Car  Car  Nar    108.004
  17   18   23  Car  Car   C3    125.998
  19   18   23  Nar  Car   C3    125.997
  18   19   20  Car  Nar   O2    107.989
  10   20   19  Car   O2  Nar    107.681


TORSION ANGLES
   7   11   12   13    179.974
   7   11   12   16      0.026
  11   12   13   14    179.974
  11   12   13   22      0.026
  16   12   13   14      0.026
  16   12   13   22    179.974
   8    6    1    2    179.974
   8    6    1    7      0.026
   5    6    1    2      0.026
   5    6    1    7    179.974
   6    1    2    3      0.026
   7    1    2    3    179.974
   6    1    7   11      0.026
   2    1    7   11    179.974
   2    3    4    5      0.026
  12   13   14   15      0.026
  12   13   14   21    179.974
  22   13   14   15    179.974
  22   13   14   21      0.026
  13   14   15   16      0.026
  21   14   15   16    179.974
  14   15   16   12      0.026
  15   16   12   11    179.974
  15   16   12   13      0.026
  20   10   17   18      0.026
  20   10   17   24    179.974
   9   10   17   18    179.974
   9   10   17   24      0.026
   1    6    8    9    179.974
   5    6    8    9      0.026
   6    8    9   10    179.974
   3    4    5    6      0.026
  10   17   18   19      0.026
  10   17   18   23    179.974
  24   17   18   19    179.974
  24   17   18   23      0.026
  17   18   19   20      0.026
  23   18   19   20    179.974
  18   19   20   10      0.026
  19   20   10   17      0.026
  19   20   10    9    179.974
   8    9   10   17    179.974
   8    9   10   20      0.026
   1    2    3    4      0.026
   1    7   11   12    179.974
   4    5    6    1      0.026
   4    5    6    8    179.974