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2,3-dihydro-1,4-benzodioxin-6-ylboronic acid
2,3-dihydro-1,4-benzodioxin-6-ylboronic acid ID: AN-30916
CAS:164014-95-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O1c2c(OCC1)ccc(c2)B(O)O	2776178
FORMULA: C8H9BO4
MASS: 179.9657
EXACT MASS: 180.0593892
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0693     0.0000 
   O   3    4.3908     4.6204     0.0000 
   O   4    3.6230     4.6263     1.7321     0.0000 
   C   5    1.0417     1.7760     3.4641     2.9999     0.0000 
   C   6    1.7761     1.0416     3.6055     3.6055     1.0000     0.0000 
   C   7    1.0416     1.8000     5.2641     4.6401     1.8001     2.0693 
   C   8    1.8001     1.0416     5.3622     5.0692     2.0693     1.8001 
   C   9    1.7603     2.6902     2.6458     2.0000     1.0000     1.7320 
   C  10    2.6799     3.0415     1.7321     1.7320     1.7320     2.0000 
   C  11    2.6903     1.7603     3.0000     3.4641     1.7320     1.0000 
   C  12    3.0416     2.6799     2.0000     2.6457     2.0000     1.7320 
   B  13    3.4922     4.0415     1.0001     1.0000     2.6457     2.9999 
   H  14    1.1173     2.4123     5.5065     4.6933     2.0981     2.5712 
   H  15    1.6387     2.0980     5.8756     5.2538     2.4124     2.5786 
   H  16    2.0980     1.6387     5.9458     5.5606     2.5786     2.4124 
   H  17    2.4124     1.1173     5.7035     5.5555     2.5712     2.0981 
   H  18    1.8548     3.1850     2.8292     1.7732     1.4158     2.2901 
   H  19    3.1851     1.8548     3.3533     4.0130     2.2901     1.4158 
   H  20    3.6616     3.1710     1.7732     2.8292     2.6200     2.2901 
   H  21    4.9002     5.2310     0.6200     1.8397     4.0130     4.2100 
   H  22    4.2260     5.2363     1.8397     0.6201     3.6200     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0416     0.0000 
   C   9    2.7087     3.0693     0.0000 
   C  10    3.5321     3.6766     1.0000     0.0000 
   C  11    3.0693     2.7087     2.0000     1.7320     0.0000 
   C  12    3.6766     3.5321     1.7320     1.0000     1.0000     0.0000 
   B  13    4.4240     4.6535     1.7320     1.0000     2.6457     1.7320 
   H  14    0.6200     1.6387     2.8770     3.7896     3.5630     4.0707 
   H  15    0.6200     1.1174     3.3287     4.1438     3.5693     4.2427 
   H  16    1.1173     0.6200     3.5692     4.2427     3.3288     4.1438 
   H  17    1.6387     0.6200     3.5630     4.0707     2.8770     3.7896 
   H  18    2.8837     3.4191     0.6200     1.4158     2.6200     2.2901 
   H  19    3.4191     2.8837     2.6200     2.2901     0.6200     1.4158 
   H  20    4.2811     4.0793     2.2901     1.4158     1.4158     0.6201 
   H  21    5.8082     5.9517     3.1408     2.2901     3.6200     2.6200 
   H  22    5.2493     5.6893     2.6200     2.2901     4.0130     3.1408 

              B  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   B  13    0.0000 
   H  14    4.6083     0.0000 
   H  15    5.0430     0.7982     0.0000 
   H  16    5.2048     1.5714     0.8295     0.0000 
   H  17    5.0650     2.2090     1.5715     0.7983     0.0000 
   H  18    1.8396     2.9209     3.4915     3.8572     3.9609     0.0000 
   H  19    3.1407     3.9609     3.8573     3.4915     2.9209     3.2400 
   H  20    1.8397     4.6869     4.8375     4.6966     4.2882     2.8059 
   H  21    1.4158     6.0173     6.4241     6.5278     6.3077     3.2380 
   H  22    1.4158     5.2835     5.8608     6.1791     6.1742     2.3716 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    3.9665     2.3715     0.0000 
   H  22    4.5380     3.2380     1.7320     0.0000 



ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   B  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000


BOND ANGLES
   5    1    7  Car   O3   C3    119.554
   6    2    8  Car   O3   C3    119.563
  13    3   21   B2   O3   HO    120.000
  13    4   22   B2   O3   HO    119.997
   1    5    6   O3  Car  Car    120.884
   1    5    9   O3  Car  Car    119.116
   6    5    9  Car  Car  Car    120.001
   2    6    5   O3  Car  Car    120.879
   2    6   11   O3  Car  Car    119.120
   5    6   11  Car  Car  Car    120.001
   1    7    8   O3   C3   C3    119.563
   1    7   14   O3   C3   HC     80.146
   1    7   15   O3   C3   HC    160.281
   8    7   14   C3   C3   HC    160.291
   8    7   15   C3   C3   HC     80.156
  14    7   15   HC   C3   HC     80.134
   2    8    7   O3   C3   C3    119.558
   2    8   16   O3   C3   HC    160.295
   2    8   17   O3   C3   HC     80.151
   7    8   16   C3   C3   HC     80.147
   7    8   17   C3   C3   HC    160.291
  16    8   17   HC   C3   HC     80.144
   5    9   10  Car  Car  Car    119.999
   5    9   18  Car  Car   HC    120.001
  10    9   18  Car  Car   HC    120.001
   9   10   12  Car  Car  Car    120.001
   9   10   13  Car  Car   B2    119.999
  12   10   13  Car  Car   B2    120.001
   6   11   12  Car  Car  Car    119.999
   6   11   19  Car  Car   HC    120.001
  12   11   19  Car  Car   HC    120.001
  10   12   11  Car  Car  Car    120.001
  10   12   20  Car  Car   HC    119.997
  11   12   20  Car  Car   HC    120.002
   3   13    4   O3   B2   O3    119.998
   3   13   10   O3   B2  Car    120.001
   4   13   10   O3   B2  Car    120.001


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