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4-PhenoxyBenzAldehyde
4-PhenoxyBenzAldehyde ID: CHB18535
CAS:67-36-7
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)c1ccc(cc1)Oc1ccccc1	
FORMULA: C13H10O2
MASS: 198.2173
EXACT MASS: 198.0680796
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8463     0.0000 
   C   3    1.4657     0.8462     0.0000 
   C   4    2.2389     1.4657     0.8463     0.0000 
   C   5    2.5387     1.6924     1.4657     0.8462     0.0000 
   C   6    2.2389     1.4657     1.6925     1.4658     0.8463     0.0000 
   C   7    1.4657     0.8462     1.4656     1.6924     1.4657     0.8462 
   O   8    0.8463     1.4658     2.2389     2.9315     3.0512     2.5387 
   O   9    3.3850     2.5387     2.2390     1.4658     0.8463     1.4658 
   C  10    3.8780     3.0512     2.5388     1.6925     1.4658     2.2391 
   C  11    3.6887     2.9315     2.2390     1.4658     1.6925     2.5388 
   C  12    4.3972     3.6886     2.9315     2.2389     2.5387     3.3850 
   C  13    5.1475     4.3972     3.6887     2.9315     3.0512     3.8780 
   C  14    5.2848     4.4779     3.8780     3.0512     2.9315     3.6888 
   C  15    4.7117     3.8779     3.3850     2.5387     2.2390     2.9315 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.6925     0.0000 
   O   9    2.2390     3.8780     0.0000 
   C  10    2.9315     4.4780     0.8463     0.0000 
   C  11    3.0512     4.3973     1.4658     0.8462     0.0000 
   C  12    3.8779     5.1475     2.2389     1.4656     0.8462     0.0000 
   C  13    4.4779     5.8630     2.5387     1.6924     1.4657     0.8463 
   C  14    4.3972     5.9238     2.2390     1.4657     1.6924     1.4657 
   C  15    3.6887     5.2848     1.4657     0.8462     1.4657     1.6925 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.8462     0.0000 
   C  15    1.4658     0.8463     0.0000 



ATOMIC CHARGES
   C   1    0.2341539545
   C   2    0.0424110485
   C   3    0.0064182561
   C   4    0.0375955759
   C   5    0.1453003276
   C   6    0.0375955759
   C   7    0.0064182561
   O   8   -0.2831446784
   O   9   -0.4534966430
   C  10    0.1452977520
   C  11    0.0374925254
   C  12    0.0031317342
   C  13    0.0002020558
   C  14    0.0031317342
   C  15    0.0374925254


BOND ANGLES
   2    1    8  Car   C2   O2    120.005
   1    2    3   C2  Car  Car    120.001
   1    2    7   C2  Car  Car    119.998
   3    2    7  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.001
   3    4    5  Car  Car  Car    119.998
   4    5    6  Car  Car  Car    120.004
   4    5    9  Car  Car   O3    120.004
   6    5    9  Car  Car   O3    119.993
   5    6    7  Car  Car  Car    119.990
   2    7    6  Car  Car  Car    120.007
   5    9   10  Car   O3  Car    119.993
  11   10   15  Car  Car  Car    120.007
   9   10   11   O3  Car  Car    120.004
   9   10   15   O3  Car  Car    119.990
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    120.001
  12   13   14  Car  Car  Car    119.998
  13   14   15  Car  Car  Car    120.004
  10   15   14  Car  Car  Car    119.990


TORSION ANGLES
   8    1    2    3    179.974
   8    1    2    7      0.026
   1    2    3    4    179.974
   7    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    9    179.974
   4    5    6    7      0.026
   9    5    6    7    179.974
   5    6    7    2      0.026
   1    2    7    6    179.974
   3    2    7    6      0.026
  15   10   11   12      0.026
   9   10   11   12    179.974
  10   11   12   13      0.026
  11   12   13   14      0.026
  12   13   14   15      0.026
  13   14   15   10      0.026
  11   10   15   14      0.026
   9   10   15   14    179.974
   5    9   10   11      0.026
   5    9   10   15    179.974
   4    5    9   10      0.026
   6    5    9   10    179.974