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3-BENZYLOXYBENZALDEHYDE
3-BENZYLOXYBENZALDEHYDE
ID: BP-12092
CAS:1700-37-4
Supplier:BroadPharm

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SMILES:O=Cc1cc(OCc2ccccc2)ccc1	
FORMULA: C14H12O2
MASS: 212.2439
EXACT MASS: 212.0837296
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.6892     0.0000 
   C   3    1.0716     3.7271     0.0000 
   C   4    3.7421     1.0634     2.8609     0.0000 
   C   5    2.8513     1.8588     1.8683     1.0881     0.0000 
   C   6    1.8679     2.8429     1.0794     1.8742     1.0806     0.0000 
   C   7    5.5914     1.0682     4.6883     1.8494     2.8406     3.7235 
   C   8    6.5485     1.8666     5.5937     2.8383     3.7253     4.6908 
   C   9    3.2294     2.8310     2.8379     1.8543     2.1431     1.8501 
   C  10    3.8837     1.8429     3.2241     1.0562     1.8541     2.1447 
   C  11    2.1500     3.2184     1.8501     2.1551     1.8575     1.0593 
   C  12    6.7141     2.1493     5.6899     3.2127     3.8695     4.9239 
   C  13    7.4543     2.8444     6.5434     3.7122     4.6845     5.5864 
   C  14    7.7638     3.2340     6.7267     4.2974     4.9308     5.9940 
   C  15    8.4094     3.7325     7.4597     4.6825     5.5914     6.5474 
   C  16    8.5540     3.8947     7.5469     4.9322     5.7027     6.7310 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0780     0.0000 
   C   9    3.2234     4.3014     0.0000 
   C  10    2.1441     3.2221     1.0793     0.0000 
   C  11    3.8781     4.9317     1.0794     1.8692     0.0000 
   C  12    1.8488     1.0616     4.9140     3.8588     5.3677     0.0000 
   C  13    1.8629     1.0761     4.9230     3.8693     5.6902     1.8580 
   C  14    2.8386     1.8514     5.9816     4.9174     6.4524     1.0848 
   C  15    2.8513     1.8660     5.9899     4.9271     6.7225     2.1533 
   C  16    3.2344     2.1563     6.4577     5.3784     7.0630     1.8823 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    2.1409     0.0000 
   C  15    1.0832     1.8488     0.0000 
   C  16    1.8660     1.0796     1.0653     0.0000 



ATOMIC CHARGES
   O   1   -0.2831433116
   O   2   -0.4706403009
   C   3    0.2342519237
   C   4    0.1391550450
   C   5    0.0401987381
   C   6    0.0452232854
   C   7    0.2319844872
   C   8    0.0211608502
   C   9    0.0032154825
   C  10    0.0369170276
   C  11    0.0034881237
   C  12   -0.0006896248
   C  13   -0.0006896248
   C  14   -0.0002074836
   C  15   -0.0002074836
   C  16   -0.0000171340


BOND ANGLES
   4    2    7  Car   O3   C3    120.365
   1    3    6   O2   C2  Car    120.545
   2    4    5   O3  Car  Car    119.532
   2    4   10   O3  Car  Car    120.790
   5    4   10  Car  Car  Car    119.678
   4    5    6  Car  Car  Car    119.590
   3    6    5   C2  Car  Car    119.763
   5    6   11  Car  Car  Car    120.460
   3    6   11   C2  Car  Car    119.776
   2    7    8   O3   C3  Car    120.849
   7    8   12   C3  Car  Car    119.548
   7    8   13   C3  Car  Car    119.729
  12    8   13  Car  Car  Car    120.723
  10    9   11  Car  Car  Car    119.976
   4   10    9  Car  Car  Car    120.519
   6   11    9  Car  Car  Car    119.776
   8   12   14  Car  Car  Car    119.211
   8   13   15  Car  Car  Car    119.581
  12   14   16  Car  Car  Car    120.841
  13   15   16  Car  Car  Car    120.574
  14   16   15  Car  Car  Car    119.070


TORSION ANGLES
   7    2    4    5    179.974
   7    2    4   10      0.026
   2    4    5    6    179.974
  10    4    5    6      0.026
   4    5    6    3    179.974
   4    5    6   11      0.026
   5    6    3    1    179.974
  11    6    3    1      0.026
   8    7    2    4    179.974
  12    8    7    2      0.026
  13    8    7    2    179.974
  10    9   11    6      0.026
   4   10    9   11      0.026
   9   11    6    5      0.026
   9   11    6    3    179.974
  14   12    8    7    179.974
  14   12    8   13      0.026
  15   13    8    7    179.974
  15   13    8   12      0.026
  16   14   12    8      0.026
  16   15   13    8      0.026
  14   16   15   13      0.026
   2    4   10    9    179.974
   5    4   10    9      0.026
  12   14   16   15      0.026