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2-Isopropylphenylboronic acid
2-Isopropylphenylboronic acid ID: API-30011
CAS:89787-12-2
Supplier:APIchem

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SMILES:OB(O)c1c(C(C)C)cccc1	ChemMol.com
FORMULA: C9H13BO2
MASS: 164.0093
EXACT MASS: 164.1008601
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    3.0000     1.7320     0.0000 
   C   4    2.6458     2.0000     1.0000     0.0000 
   C   5    4.0000     2.6457     1.0000     1.7320     0.0000 
   C   6    2.6458     1.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    1.7320     1.7321     1.7321     1.0001     2.6458     2.0000 
   C   8    3.4641     3.0000     1.7320     1.0000     2.0000     2.6457 
   C   9    2.0000     2.6458     2.6458     1.7321     3.4641     3.0000 
   C  10    3.6055     3.6056     2.6458     1.7321     3.0000     3.4641 
   C  11    3.0000     3.4641     3.0000     2.0000     3.6055     3.6056 
   B  12    1.0000     1.0001     2.0000     1.7321     3.0000     1.7321 
   H  13    3.3533     2.2901     0.6200     0.8743     0.8743     1.6200 
   H  14    4.0478     2.5121     1.1766     2.1114     0.6200     1.5200 
   H  15    2.0403     0.5572     1.1766     1.5200     2.1114     0.6200 
   H  16    2.6009     0.8743     1.6200     2.2901     2.2901     0.6200 
   H  17    3.2567     1.5679     1.1766     2.1114     1.5200     0.6200 
   H  18    4.6200     3.2379     1.6199     2.2900     0.6200     2.2900 
   H  19    4.0477     2.9083     1.1766     1.5200     0.6200     2.1114 
   H  20    4.0130     3.3533     1.8397     1.4158     1.7732     2.8292 
   H  21    1.7732     2.8292     3.1408     2.2901     4.0130     3.3533 
   H  22    4.2100     4.2101     3.1408     2.2901     3.3533     4.0131 
   H  23    3.3533     4.0130     3.6200     2.6200     4.2100     4.2100 
   H  24    1.8397     0.6200     2.2901     2.6200     3.1407     1.4158 
   H  25    0.6200     1.8397     3.3533     3.1408     4.3433     2.8292 

              C   7      C   8      C   9      C  10      C  11      B  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0001     1.7320     0.0000 
   C  11    1.7320     1.7321     1.0000     1.0000     0.0000 
   B  12    1.0000     2.6458     1.7320     3.0000     2.6457     0.0000 
   H  13    1.8397     1.2346     2.6009     2.2146     2.7431     2.3716 
   H  14    2.9083     2.5557     3.8121     3.5505     4.0750     3.0634 
   H  15    1.4956     2.5121     2.4825     3.1995     3.1879     1.1121 
   H  16    2.3716     3.2380     3.3533     4.0131     4.0601     1.8397 
   H  17    2.5559     2.9083     3.5505     3.8121     4.0751     2.3521 
   H  18    3.2380     2.3715     4.0130     3.3533     4.0601     3.6200 
   H  19    2.5121     1.4955     3.1995     2.4825     3.1879     3.0634 
   H  20    2.2901     0.6200     2.6200     1.4158     2.2901     3.1408 
   H  21    1.4157     2.6200     0.6200     2.2900     1.4158     1.8396 
   H  22    2.6200     1.4158     2.2901     0.6200     1.4158     3.6200 
   H  23    2.2900     2.2901     1.4158     1.4157     0.6200     3.1407 
   H  24    2.2901     3.6200     3.1408     4.2101     4.0131     1.4158 
   H  25    2.2901     4.0131     2.6200     4.2100     3.6200     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.3470     0.0000 
   H  15    1.7346     2.0379     0.0000 
   H  16    2.2400     1.9721     0.8768     0.0000 
   H  17    1.7346     1.1121     1.2400     0.8768     0.0000 
   H  18    1.4157     0.8768     2.7144     2.8059     1.9721     0.0000 
   H  19    0.6949     1.2399     2.3520     2.7145     2.0379     0.8768 
   H  20    1.2347     2.3825     2.8250     3.4458     2.9660     2.0000 
   H  21    3.1644     4.3170     2.7823     3.6200     3.9391     4.5801 
   H  22    2.6458     3.9391     3.7870     4.5801     4.3170     3.6200 
   H  23    3.3533     4.6900     3.7711     4.6468     4.6900     4.6468 
   H  24    2.8736     2.9170     1.1467     1.0000     1.8608     3.7058 
   H  25    3.7759     4.3108     2.2732     2.6458     3.4074     4.9591 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.1752     0.0000 
   H  21    3.7869     3.2400     0.0000 
   H  22    2.7824     1.6200     2.8059     0.0000 
   H  23    3.7711     2.8059     1.6200     1.6199     0.0000 
   H  24    3.4624     3.9665     3.2380     4.8185     4.5380     0.0000 
   H  25    4.4626     4.5380     2.3716     4.8185     3.9665     1.7321 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   C   3    0.0000000000
   C   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
   B  12    0.0000000000
   H  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
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000


BOND ANGLES
  12    1   25   B2   O3   HO    120.001
  12    2   24   B2   O3   HO    119.998
   4    3    5  Car   C3   C3    119.999
   4    3    6  Car   C3   C3    120.001
   4    3   13  Car   C3   HC     59.999
   5    3    6   C3   C3   C3    120.001
   5    3   13   C3   C3   HC     59.999
   6    3   13   C3   C3   HC    179.974
   3    4    7   C3  Car  Car    120.001
   3    4    8   C3  Car  Car    120.001
   7    4    8  Car  Car  Car    119.998
   3    5   14   C3   C3   HC     90.001
   3    5   18   C3   C3   HC    179.974
   3    5   19   C3   C3   HC     89.999
  14    5   18   HC   C3   HC     90.000
  14    5   19   HC   C3   HC    179.974
  18    5   19   HC   C3   HC     90.000
   3    6   15   C3   C3   HC     90.000
   3    6   16   C3   C3   HC    179.974
   3    6   17   C3   C3   HC     90.000
  15    6   16   HC   C3   HC     90.000
  15    6   17   HC   C3   HC    179.974
  16    6   17   HC   C3   HC     90.000
   4    7    9  Car  Car  Car    120.001
   4    7   12  Car  Car   B2    119.998
   9    7   12  Car  Car   B2    120.001
   4    8   10  Car  Car  Car    119.998
   4    8   20  Car  Car   HC    120.002
  10    8   20  Car  Car   HC    120.000
   7    9   11  Car  Car  Car    120.001
   7    9   21  Car  Car   HC    119.998
  11    9   21  Car  Car   HC    120.002
   8   10   11  Car  Car  Car    120.001
   8   10   22  Car  Car   HC    119.998
  11   10   22  Car  Car   HC    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   23  Car  Car   HC    120.002
  10   11   23  Car  Car   HC    119.998
   1   12    2   O3   B2   O3    120.001
   1   12    7   O3   B2  Car    120.001
   2   12    7   O3   B2  Car    119.998


TORSION ANGLES
  25    1   12    2      0.026
  25    1   12    7    179.974
  24    2   12    1      0.026
  24    2   12    7    179.974
   5    3    4    7    179.974
   5    3    4    8      0.026
   6    3    4    7      0.026
   6    3    4    8    179.974
  13    3    4    7    179.974
  13    3    4    8      0.026
   4    3    5   14    179.974
   4    3    5   18      0.026
   4    3    5   19      0.026
   6    3    5   14      0.026
   6    3    5   18    179.974
   6    3    5   19    179.974
  13    3    5   14    179.974
  13    3    5   18      0.026
  13    3    5   19      0.026
   4    3    6   15      0.026
   4    3    6   16    180.000
   4    3    6   17    179.974
   5    3    6   15    179.974
   5    3    6   16    180.000
   5    3    6   17      0.026
  13    3    6   15    180.000
  13    3    6   16    180.000
  13    3    6   17    180.000
   3    4    7    9    179.974
   3    4    7   12      0.026
   8    4    7    9      0.026
   8    4    7   12    179.974
   3    4    8   10    179.974
   3    4    8   20      0.026
   7    4    8   10      0.026
   7    4    8   20    179.974
   4    7    9   11      0.026
   4    7    9   21    179.974
  12    7    9   11    179.974
  12    7    9   21      0.026
   4    7   12    1    179.974
   4    7   12    2      0.026
   9    7   12    1      0.026
   9    7   12    2    179.974
   4    8   10   11      0.026
   4    8   10   22    179.974
  20    8   10   11    179.974
  20    8   10   22      0.026
   7    9   11   10      0.026
   7    9   11   23    179.974
  21    9   11   10    179.974
  21    9   11   23      0.026
   8   10   11    9      0.026
   8   10   11   23    179.974
  22   10   11    9    179.974
  22   10   11   23      0.026