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(Benzoylmethylene)triphenylphosphorane
(Benzoylmethylene)triphenylphosphorane
ID: BP-12176
CAS:859-65-4
Supplier:BroadPharm

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SMILES:P(=CC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1	
FORMULA: C26H21OP
MASS: 380.4181
EXACT MASS: 380.1330019
INTERATOMIC DISTANCES

              P   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   C   2    0.7788     0.0000 
   C   3    1.2502     0.6002     0.0000 
   C   4    0.6001     0.9547     1.5475     0.0000 
   C   5    0.7791     1.1949     1.3344     1.3768     0.0000 
   C   6    0.6009     1.3772     1.8378     0.8221     0.9572     0.0000 
   O   7    1.4910     1.0887     0.6000     1.9416     1.2271     1.9994 
   C   8    1.7708     1.0130     0.6021     1.9344     1.9363     2.3711 
   C   9    1.0393     1.5522     2.1404     0.5991     1.7279     0.8670 
   C  10    1.0379     0.8918     1.4550     0.5983     1.7807     1.4113 
   C  11    1.1964     1.2420     1.0905     1.7750     0.5974     1.5299 
   C  12    1.0413     1.7841     2.1203     1.4146     0.8955     0.6019 
   C  13    1.0398     1.7275     2.2703     0.8680     1.5542     0.5986 
   C  14    1.1982     1.7714     1.9328     1.7344     0.6011     1.0488 
   C  15    2.2875     1.5695     1.0412     2.5132     2.3052     2.8786 
   C  16    1.9184     1.1529     1.0415     1.8917     2.2867     2.5033 
   C  17    1.7580     2.2266     2.2562     2.3191     1.0399     1.6477 
   C  18    1.7568     1.8337     1.5950     2.3496     1.0377     1.9888 
   C  19    1.5901     2.3572     2.7191     1.8439     1.4813     1.0413 
   C  20    1.5878     1.9481     2.5482     1.0391     2.3141     1.4654 
   C  21    2.5160     1.7532     1.5882     2.4511     2.8755     3.0965 
   C  22    2.8055     2.0499     1.5874     2.9551     2.8881     3.4045 
   C  23    1.5872     1.4751     2.0051     1.0395     2.3540     1.8421 
   C  24    1.5894     2.3148     2.8377     1.4673     1.9516     1.0398 
   C  25    2.9039     2.1250     1.8025     2.9304     3.1366     3.5011 
   C  26    1.9791     2.2511     2.1191     2.5760     1.2000     2.0362 
   C  27    1.8001     1.9186     2.4936     1.2000     2.5754     1.8616 
   C  28    1.8030     2.5779     3.0285     1.8654     1.9224     1.2021 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.0137     0.0000 
   C   9    2.4982     2.5314     0.0000 
   C  10    1.9804     1.6610     1.0363     0.0000 
   C  11    0.7445     1.6573     2.2252     2.0362     0.0000 
   C  12    2.1144     2.7036     1.4263     1.9905     1.4777     0.0000 
   C  13    2.5247     2.7393     0.4791     1.4236     2.1166     1.0391 
   C  14    1.7609     2.5348     1.9151     2.2356     1.0375     0.6171 
   C  15    1.1572     0.5988     3.1121     2.2598     1.8969     3.1421 
   C  16    1.5715     0.6021     2.4524     1.4552     2.1294     2.9370 
   C  17    1.9328     2.8435     2.5145     2.7924     1.1985     1.1623 
   C  18    1.0905     2.0992     2.7580     2.6355     0.6000     1.7758 
   C  19    2.7071     3.2983     1.6700     2.4412     2.0435     0.6009 
   C  20    2.9780     2.8451     0.6000     1.1982     2.7842     2.0080 
   C  21    2.0512     1.0380     2.9876     1.9609     2.6758     3.5372 
   C  22    1.7536     1.0374     3.5466     2.6125     2.4932     3.7066 
   C  23    2.5574     2.1053     1.2000     0.5995     2.6349     2.4429 
   C  24    3.0385     3.3278     0.9925     2.0063     2.5442     1.2007 
   C  25    2.1270     1.2004     3.4940     2.4895     2.8314     3.8834 
   C  26    1.6660     2.6588     2.8802     2.9616     1.0377     1.6558 
   C  27    3.0038     2.6671     1.0378     1.0391     2.9579     2.4485 
   C  28    3.1156     3.5724     1.5064     2.4488     2.5134     1.0397 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5988     0.0000 
   C  15    3.2915     2.8805     0.0000 
   C  16    2.7534     2.8839     1.0401     0.0000 
   C  17    2.1843     0.6000     3.0899     3.2706     0.0000 
   C  18    2.5874     1.1985     2.2018     2.6295     1.0375     0.0000 
   C  19    1.2000     1.0621     3.7429     3.5065     1.4346     2.2596 
   C  20    0.9914     2.5141     3.4422     2.6445     3.1130     3.3349 
   C  21    3.3185     3.4750     1.1962     0.6003     3.8413     3.1369 
   C  22    3.7742     3.4697     0.5965     1.2022     3.6863     2.7867 
   C  23    1.6699     2.7670     2.6930     1.7557     3.3423     3.2338 
   C  24    0.6009     1.8178     3.8693     3.3544     2.3408     2.9407 
   C  25    3.7878     3.7353     1.0380     1.0415     4.0277     3.2073 
   C  26    2.6164     1.0399     2.7953     3.1605     0.6011     0.5974 
   C  27    1.5027     2.8831     3.2621     2.3526     3.4803     3.5424 
   C  28    1.0412     1.6083     4.0692     3.6894     2.0290     2.8013 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1775     0.0000 
   C  21    4.1052     3.1119     0.0000 
   C  22    4.3061     3.8106     1.0384     0.0000 
   C  23    2.8152     1.0403     2.1412     2.9572     0.0000 
   C  24    1.0391     1.3012     3.9185     4.3645     2.1787     0.0000 
   C  25    4.4709     3.6664     0.5988     0.6024     2.7222     4.3882 
   C  26    2.0135     3.4778     3.6917     3.3825     3.5456     2.8563 
   C  27    2.7025     0.5983     2.7428     3.5518     0.6029     1.8887 
   C  28    0.5986     1.8919     4.2754     4.6041     2.7060     0.6019 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    3.7918     0.0000 
   C  27    3.3250     3.7726     0.0000 
   C  28    4.6989     2.5992     2.4695     0.0000 



ATOMIC CHARGES
   P   1   -0.0074935864
   C   2    0.0438925323
   C   3    0.1960963039
   C   4    0.0018133471
   C   5    0.0018133471
   C   6    0.0018133471
   O   7   -0.2865291519
   C   8    0.0389922260
   C   9    0.0004651952
   C  10    0.0004651952
   C  11    0.0004651952
   C  12    0.0004651952
   C  13    0.0004651952
   C  14    0.0004651952
   C  15    0.0031800951
   C  16    0.0031800951
   C  17    0.0000394498
   C  18    0.0000394498
   C  19    0.0000394498
   C  20    0.0000394498
   C  21    0.0001016614
   C  22    0.0001016614
   C  23    0.0000394498
   C  24    0.0000394498
   C  25    0.0000025453
   C  26    0.0000025688
   C  27    0.0000025688
   C  28    0.0000025688


BOND ANGLES
   2    1    4   C2    P  Car     86.616
   2    1    5   C2    P  Car    100.169
   2    1    6   C2    P  Car    173.008
   4    1    5  Car    P  Car    173.215
   4    1    6  Car    P  Car     86.392
   5    1    6  Car    P  Car     86.823
   1    2    3    P   C2   C2    129.622
   2    3    7   C2   C2   O2    130.209
   2    3    8   C2   C2  Car    114.818
   7    3    8   O2   C2  Car    114.973
   1    4    9    P  Car  Car    120.141
   1    4   10    P  Car  Car    120.000
   9    4   10  Car  Car  Car    119.859
   1    5   11    P  Car  Car    120.145
   1    5   14    P  Car  Car    119.939
  11    5   14  Car  Car  Car    119.917
   1    6   12    P  Car  Car    119.925
   1    6   13    P  Car  Car    120.184
  12    6   13  Car  Car  Car    119.891
   3    8   15   C2  Car  Car    120.230
   3    8   16   C2  Car  Car    119.737
  15    8   16  Car  Car  Car    120.033
   4    9   20  Car  Car  Car    120.132
   4   10   23  Car  Car  Car    120.398
   5   11   18  Car  Car  Car    120.145
   6   12   19  Car  Car  Car    119.925
   6   13   24  Car  Car  Car    120.184
   5   14   17  Car  Car  Car    119.939
   8   15   22  Car  Car  Car    120.425
   8   16   21  Car  Car  Car    119.373
  14   17   26  Car  Car  Car    119.939
  11   18   26  Car  Car  Car    120.145
  12   19   28  Car  Car  Car    120.176
   9   20   27  Car  Car  Car    120.009
  16   21   25  Car  Car  Car    120.593
  15   22   25  Car  Car  Car    119.940
  10   23   27  Car  Car  Car    119.589
  13   24   28  Car  Car  Car    119.916
  21   25   22  Car  Car  Car    119.635
  17   26   18  Car  Car  Car    119.917
  20   27   23  Car  Car  Car    120.013
  19   28   24  Car  Car  Car    119.907


TORSION ANGLES
   3    2    1    4    179.974
   3    2    1    5      0.026
   3    2    1    6    179.974
   7    3    2    1      0.026
   8    3    2    1    179.974
   9    4    1    2    179.974
   9    4    1    5      0.026
   9    4    1    6      0.026
  10    4    1    2      0.026
  10    4    1    5    179.974
  10    4    1    6    179.974
  11    5    1    2      0.026
  11    5    1    4    179.974
  11    5    1    6    179.974
  14    5    1    2    179.974
  14    5    1    4      0.026
  14    5    1    6      0.026
  12    6    1    2    179.974
  12    6    1    4    179.974
  12    6    1    5      0.026
  13    6    1    2      0.026
  13    6    1    4      0.026
  13    6    1    5    179.974
  15    8    3    2    179.974
  15    8    3    7      0.026
  16    8    3    2      0.026
  16    8    3    7    179.974
  20    9    4    1    179.974
  20    9    4   10      0.026
  23   10    4    1    179.974
  23   10    4    9      0.026
  18   11    5    1    179.974
  18   11    5   14      0.026
  19   12    6    1    179.974
  19   12    6   13      0.026
  24   13    6    1    179.974
  24   13    6   12      0.026
  17   14    5    1    179.974
  17   14    5   11      0.026
  22   15    8    3    179.974
  22   15    8   16      0.026
  21   16    8    3    179.974
  21   16    8   15      0.026
  26   17   14    5      0.026
  26   18   11    5      0.026
  28   19   12    6      0.026
  27   20    9    4      0.026
  25   21   16    8      0.026
  25   22   15    8      0.026
  27   23   10    4      0.026
  28   24   13    6      0.026
  21   25   22   15      0.026
  18   26   17   14      0.026
  20   27   23   10      0.026
  19   28   24   13      0.026
  23   27   20    9      0.026
  24   28   19   12      0.026
  17   26   18   11      0.026
  22   25   21   16      0.026