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4-phenoxybenzoyl chloride
4-phenoxybenzoyl chloride ID: AN-49564
CAS:1623-95-6
Supplier:AN PharmaTech Co Ltd

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SMILES:ClC(=O)c1ccc(Oc2ccccc2)cc1	74193
FORMULA: C13H9ClO2
MASS: 232.6624
EXACT MASS: 232.0291072
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    1.7320     4.5826     0.0000 
   C   4    3.6055     1.0000     3.6055     0.0000 
   C   5    5.2915     1.0000     5.0000     1.7320     0.0000 
   C   6    3.0000     1.7320     3.4641     1.0000     2.6457     0.0000 
   C   7    3.4641     1.7320     3.0000     1.0000     2.0000     1.7320 
   C   8    1.7320     3.0000     1.7320     2.0000     3.6055     1.7320 
   C   9    2.0000     2.6457     2.6457     1.7320     3.4641     1.0000 
   C  10    2.6457     2.6457     2.0000     1.7320     3.0000     2.0000 
   C  11    5.1962     1.7321     4.5826     2.0000     1.0001     3.0000 
   C  12    6.2450     1.7320     6.0000     2.6457     1.0000     3.4641 
   C  13    6.0828     2.6458     5.2915     3.0000     1.7321     4.0000 
   C  14    7.0000     2.6458     6.5574     3.4641     1.7321     4.3589 
   C  15    6.9282     3.0000     6.2450     3.6056     2.0000     4.5826 
   C  16    1.0000     4.0000     1.0000     3.0000     4.5826     2.6457 
   H  17    3.3533     1.8396     4.0130     1.4157     2.8291     0.6200 
   H  18    4.0130     1.8397     3.3533     1.4158     1.7733     2.2901 
   H  19    1.7732     3.1407     2.8291     2.2900     4.0130     1.4158 
   H  20    2.8292     3.1408     1.7733     2.2901     3.3533     2.6200 
   H  21    4.6695     1.8397     3.9755     1.7733     1.4158     2.7431 
   H  22    6.4222     1.8397     6.3328     2.8292     1.4158     3.5191 
   H  23    6.1647     3.1408     5.2100     3.3533     2.2901     4.3433 
   H  24    7.5792     3.1408     7.1725     4.0131     2.2901     4.8708 
   H  25    7.4716     3.6200     6.7056     4.2100     2.6200     5.1927 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0000     1.7320     0.0000 
   C  11    1.7321     3.4641     3.6056     2.6458     0.0000 
   C  12    3.0000     4.5826     4.3589     4.0000     1.7321     0.0000 
   C  13    2.6458     4.3589     4.5826     3.4641     1.0000     2.0000 
   C  14    3.6056     5.2915     5.1962     4.5826     2.0000     1.0001 
   C  15    3.4641     5.1962     5.2915     4.3589     1.7320     1.7321 
   C  16    2.6457     1.0000     1.7320     1.7320     4.3589     5.5678 
   H  17    2.2900     2.2900     1.4158     2.6199     3.3533     3.5191 
   H  18    0.6201     2.2901     2.6200     1.4158     1.2347     2.7431 
   H  19    2.6199     1.4157     0.6200     2.2900     4.2100     4.8707 
   H  20    1.4158     1.4158     2.2901     0.6201     2.8292     4.3433 
   H  21    1.2347     2.9436     3.2069     2.0699     0.6200     2.2901 
   H  22    3.3533     4.8212     4.4726     4.3433     2.2901     0.6200 
   H  23    2.8292     4.4726     4.8212     3.5192     1.4157     2.6200 
   H  24    4.2101     5.8809     5.7415     5.1927     2.6200     1.4158 
   H  25    4.0130     5.7415     5.8808     4.8708     2.2900     2.2901 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     1.0000     0.0000 
   C  16    5.1962     6.2450     6.0828     0.0000 
   H  17    4.3433     4.4726     4.8212     3.1407     0.0000 
   H  18    2.0699     3.2069     2.9435     3.1408     2.8059     0.0000 
   H  19    5.1927     5.7415     5.8808     1.8396     1.6200     3.2400 
   H  20    3.5191     4.8212     4.4726     1.8397     3.2400     1.6200 
   H  21    1.4158     2.6200     2.2901     3.7980     3.1864     0.6582 
   H  22    2.6200     1.4158     2.2901     5.8193     3.4641     3.1864 
   H  23    0.6200     2.2900     1.4158     5.2330     4.7431     2.2145 
   H  24    2.2901     0.6200     1.4158     6.8428     4.9340     3.8242 
   H  25    1.4158     1.4157     0.6200     6.6018     5.4399     3.4641 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    3.8242     2.2146     0.0000 
   H  22    4.9340     4.7432     2.8059     0.0000 
   H  23    5.4399     3.4641     1.6199     3.2400     0.0000 
   H  24    6.2700     5.4400     3.2400     1.6200     2.8059     0.0000 
   H  25    6.4759     4.9340     2.8059     2.8059     1.6200     1.6199 

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



ATOMIC CHARGES
  Cl   1   -0.0382819244
   O   2   -0.4560262663
   O   3   -0.2739818093
   C   4    0.1284776956
   C   5    0.1284386321
   C   6   -0.0186321387
   C   7   -0.0186321387
   C   8    0.0337809098
   C   9   -0.0465725372
   C  10   -0.0465725372
   C  11   -0.0193309441
   C  12   -0.0193309441
   C  13   -0.0582854807
   C  14   -0.0582854807
   C  15   -0.0615343482
   C  16    0.2523467686
   H  17    0.0654391855
   H  18    0.0654391855
   H  19    0.0626011142
   H  20    0.0626011142
   H  21    0.0654194740
   H  22    0.0654194740
   H  23    0.0618710334
   H  24    0.0618710334
   H  25    0.0617609292


BOND ANGLES
   4    2    5  Car   O3  Car    120.001
   2    4    6   O3  Car  Car    120.001
   2    4    7   O3  Car  Car    120.001
   6    4    7  Car  Car  Car    119.999
   2    5   11   O3  Car  Car    120.001
   2    5   12   O3  Car  Car    120.001
  11    5   12  Car  Car  Car    119.998
   4    6    9  Car  Car  Car    120.001
   4    6   17  Car  Car   HC    119.998
   9    6   17  Car  Car   HC    120.002
   4    7   10  Car  Car  Car    120.001
   4    7   18  Car  Car   HC    120.002
  10    7   18  Car  Car   HC    119.997
   9    8   10  Car  Car  Car    119.999
   9    8   16  Car  Car   C2    120.001
  10    8   16  Car  Car   C2    120.001
   6    9    8  Car  Car  Car    120.001
   6    9   19  Car  Car   HC    120.002
   8    9   19  Car  Car   HC    119.998
   7   10    8  Car  Car  Car    120.001
   7   10   20  Car  Car   HC    119.997
   8   10   20  Car  Car   HC    120.002
   5   11   13  Car  Car  Car    120.001
   5   11   21  Car  Car   HC    119.998
  13   11   21  Car  Car   HC    120.001
   5   12   14  Car  Car  Car    119.998
   5   12   22  Car  Car   HC    120.002
  14   12   22  Car  Car   HC    120.000
  11   13   15  Car  Car  Car    120.001
  11   13   23  Car  Car   HC    119.998
  15   13   23  Car  Car   HC    120.002
  12   14   15  Car  Car  Car    120.001
  12   14   24  Car  Car   HC    119.998
  15   14   24  Car  Car   HC    120.001
  13   15   14  Car  Car  Car    120.001
  13   15   25  Car  Car   HC    120.002
  14   15   25  Car  Car   HC    119.998
   1   16    3   Cl   C2   O2    119.999
   1   16    8   Cl   C2  Car    120.001
   3   16    8   O2   C2  Car    120.001


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