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Ethyl 3-(benzo[b]furan-2-yl)-3-oxopropanoate
Ethyl 3-(benzo[b]furan-2-yl)-3-oxopropanoate ID: CHH12010
CAS:78917-44-9
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)(CC(=O)c1oc2c(c1)cccc2)OCC	
FORMULA: C13H12O4
MASS: 232.2320
EXACT MASS: 232.0735589
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8938     0.0000 
   C   3    1.5480     0.8938     0.0000 
   O   4    0.8937     1.5480     1.7875     0.0000 
   O   5    0.8938     1.5480     2.3646     1.5480     0.0000 
   O   6    1.7875     1.5480     0.8937     1.5480     2.6812     0.0000 
   O   7    2.7602     1.8666     1.5927     3.2871     3.3110     2.3923 
   C   8    3.6246     2.7356     2.3127     4.0812     4.2034     2.9778 
   C   9    3.8106     2.9777     2.3127     4.0811     4.5205     2.7356 
   C  10    3.1396     2.3923     1.5927     3.2871     3.9293     1.8667 
   C  11    2.3646     1.5480     0.8938     2.6812     3.0960     1.5480 
   C  12    4.6903     3.8680     3.1717     4.9126     5.4127     3.4921 
   C  13    5.3003     4.4354     3.8432     5.6224     5.9491     4.2766 
   C  14    5.1681     4.2765     3.8432     5.6224     5.7118     4.4353 
   C  15    4.3853     3.4920     3.1716     4.9125     4.8747     3.8680 
   C  16    1.5480     2.3646     3.0960     1.7875     0.8938     3.2224 
   C  17    2.3647     3.0961     3.8958     2.6813     1.5481     4.0957 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8938     0.0000 
   C   9    1.4461     0.8937     0.0000 
   C  10    1.4462     1.4461     0.8937     0.0000 
   C  11    0.8938     1.4462     1.4461     0.8938     0.0000 
   C  12    2.2917     1.5480     0.8938     1.6330     2.3278     0.0000 
   C  13    2.6683     1.7875     1.5481     2.4139     2.9574     0.8938 
   C  14    2.4139     1.5480     1.7875     2.6682     2.9574     1.5480 
   C  15    1.6329     0.8937     1.5480     2.2916     2.3278     1.7875 
   C  16    4.1825     5.0714     5.3371     4.6872     3.8957     6.2234 
   C  17    4.8202     5.7138     6.0661     5.4727     4.6441     6.9589 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    0.8938     0.0000 
   C  15    1.5481     0.8938     0.0000 
   C  16    6.7977     6.5910     5.7616     0.0000 
   C  17    7.4769     7.1940     6.3344     0.8938     0.0000 



ATOMIC CHARGES
   C   1    0.3250350136
   C   2    0.1816034739
   C   3    0.2184363124
   O   4   -0.2496029509
   O   5   -0.4481846464
   O   6   -0.2874928797
   O   7   -0.4505871233
   C   8    0.1454341616
   C   9    0.0376894890
   C  10    0.0435086440
   C  11    0.1803606861
   C  12    0.0031342529
   C  13    0.0002020658
   C  14    0.0031317414
   C  15    0.0374943252
   C  16    0.2085670593
   C  17    0.0512703751


BOND ANGLES
   2    1    4   C3   C2   O2    120.002
   2    1    5   C3   C2   O3    119.997
   4    1    5   O2   C2   O3    120.002
   1    2    3   C2   C3   C2    119.997
   2    3    6   C3   C2   O2    120.002
   2    3   11   C3   C2  Car    119.997
   6    3   11   O2   C2  Car    120.002
   1    5   16   C2   O3   C3    119.997
   8    7   11  Car   O2  Car    107.996
   7    8    9   O2  Car  Car    107.999
   7    8   15   O2  Car  Car    131.994
   9    8   15  Car  Car  Car    120.008
   8    9   10  Car  Car  Car    108.006
   8    9   12  Car  Car  Car    119.996
  10    9   12  Car  Car  Car    131.998
   9   10   11  Car  Car  Car    107.999
   7   11   10   O2  Car  Car    108.000
   3   11   10   C2  Car  Car    126.000
   3   11    7   C2  Car   O2    126.000
   9   12   13  Car  Car  Car    120.002
  12   13   14  Car  Car  Car    119.997
  13   14   15  Car  Car  Car    120.002
   8   15   14  Car  Car  Car    119.996
   5   16   17   O3   C3   C3    120.000


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