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1-(benzofuran-2-yl)ethanone
1-(benzofuran-2-yl)ethanone ID: AN-49613
CAS:1646-26-0
Supplier:AN PharmaTech Co Ltd

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SMILES:o1c2c(cc1C(=O)C)cccc2	15435
FORMULA: C10H8O2
MASS: 160.1693
EXACT MASS: 160.0524295
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6707     0.0000 
   C   3    1.6117     3.0519     0.0000 
   C   4    0.9941     3.3236     1.0000     0.0000 
   C   5    0.9940     1.7320     1.6095     1.6095     0.0000 
   C   6    1.6094     2.0845     0.9941     1.6117     0.9940     0.0000 
   C   7    2.5576     3.8982     1.0000     1.7320     2.5962     1.8228 
   C   8    1.8228     4.3197     1.7320     1.0000     2.5962     2.5576 
   C   9    1.7763     1.0000     2.5788     2.5788     1.0000     1.7763 
   C  10    2.9792     4.7759     1.7320     2.0000     3.3000     2.6956 
   C  11    2.6956     4.9540     2.0000     1.7320     3.3000     2.9792 
   C  12    2.0845     1.7320     3.3236     3.0519     1.7320     2.6707 
   H  13    2.2071     1.9633     1.4479     2.2101     1.4478     0.6200 
   H  14    3.0271     3.9682     1.4158     2.2901     2.8922     1.9872 
   H  15    1.9872     4.6215     2.2901     1.4158     2.8922     3.0271 
   H  16    3.5979     5.2991     2.2900     2.6199     3.8842     3.2152 
   H  17    3.2152     5.5575     2.6199     2.2900     3.8842     3.5979 
   H  18    1.5905     2.1114     3.0039     2.5829     1.5200     2.5130 
   H  19    2.4672     2.2901     3.8440     3.4598     2.2901     3.2563 
   H  20    2.6323     1.5200     3.7198     3.5672     2.1114     2.9527 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    3.5401     3.5401     0.0000 
   C  10    1.0000     1.7320     4.2911     0.0000 
   C  11    1.7320     1.0000     4.2911     1.0000     0.0000 
   C  12    4.3197     3.8982     1.0000     4.9540     4.7759     0.0000 
   H  13    2.0432     3.1226     1.9693     3.0069     3.4394     2.9468 
   H  14    0.6200     2.6200     3.7625     1.4158     2.2901     4.6215 
   H  15    2.6200     0.6200     3.7625     2.2901     1.4158     3.9682 
   H  16    1.4157     2.2900     4.8667     0.6200     1.4158     5.5575 
   H  17    2.2900     1.4157     4.8667     1.4158     0.6200     5.2991 
   H  18    4.0021     3.3635     1.1766     4.5452     4.2786     0.6201 
   H  19    4.8440     4.2252     1.6200     5.4172     5.1517     0.6201 
   H  20    4.6980     4.4550     1.1766     5.4030     5.2991     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.0176     0.0000 
   H  15    3.6199     3.2400     0.0000 
   H  16    3.4575     1.6199     2.8059     0.0000 
   H  17    4.0584     2.8059     1.6199     1.6200     0.0000 
   H  18    2.9049     4.3703     3.3881     5.1594     4.7758     0.0000 
   H  19    3.5592     5.1796     4.2115     6.0296     5.6401     0.8769 
   H  20    3.1140     4.9381     4.5587     5.9934     5.8412     1.2400 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4519240884
   O   2   -0.2890993170
   C   3    0.0208567830
   C   4    0.1358158256
   C   5    0.1710066103
   C   6   -0.0051972884
   C   7   -0.0509658142
   C   8   -0.0187373771
   C   9    0.1948872679
   C  10   -0.0609750713
   C  11   -0.0582489285
   C  12    0.0016865941
   H  13    0.0662402772
   H  14    0.0624596551
   H  15    0.0654386042
   H  16    0.0617786629
   H  17    0.0618714833
   H  18    0.0310353738
   H  19    0.0310353738
   H  20    0.0310353738


BOND ANGLES
   4    1    5  Car   O2  Car    108.103
   4    3    6  Car  Car  Car    107.848
   4    3    7  Car  Car  Car    120.001
   6    3    7  Car  Car  Car    132.151
   1    4    3   O2  Car  Car    107.848
   1    4    8   O2  Car  Car    132.151
   3    4    8  Car  Car  Car    120.001
   1    5    6   O2  Car  Car    108.098
   1    5    9   O2  Car   C2    125.951
   6    5    9  Car  Car   C2    125.951
   3    6    5  Car  Car  Car    108.103
   3    6   13  Car  Car   HC    125.947
   5    6   13  Car  Car   HC    125.950
   3    7   10  Car  Car  Car    119.999
   3    7   14  Car  Car   HC    120.001
  10    7   14  Car  Car   HC    120.001
   4    8   11  Car  Car  Car    119.999
   4    8   15  Car  Car   HC    120.001
  11    8   15  Car  Car   HC    120.001
   2    9    5   O2   C2  Car    120.001
   2    9   12   O2   C2   C3    119.999
   5    9   12  Car   C2   C3    120.001
   7   10   11  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    119.998
  11   10   16  Car  Car   HC    120.002
   8   11   10  Car  Car  Car    120.001
   8   11   17  Car  Car   HC    119.998
  10   11   17  Car  Car   HC    120.002
   9   12   18   C2   C3   HC     89.996
   9   12   19   C2   C3   HC    179.974
   9   12   20   C2   C3   HC     89.999
  18   12   19   HC   C3   HC     90.000
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     90.005


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