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6-formyl-2,3-dimethoxybenzoic acid

6-formyl-2,3-dimethoxybenzoic acid ID: BBC/413
CAS:519-05-1
Supplier:Aronis

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SMILES:c1(c(c(ccc1C=O)OC)OC)C(=O)O	
FORMULA: C10H10O5
MASS: 210.1834
EXACT MASS: 210.0528234
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3270     0.0000 
   C   3    1.3316     2.3056     0.0000 
   C   4    1.3383     2.3070     2.3103     0.0000 
   C   5    2.2987     1.3288     3.5181     2.6561     0.0000 
   O   6    2.3034     3.5179     1.3292     2.6605     4.6020     0.0000 
   C   7    2.3064     2.6583     3.5221     1.3288     2.2951     3.9893 
   C   8    2.6547     2.3002     3.9863     2.2954     1.3261     4.7863 
   O   9    2.6674     3.9944     2.3129     2.3034     4.7925     1.3383 
   C  10    2.3129     3.5236     2.6674     1.3321     3.9882     2.3053 
   O  11    2.3023     2.6605     1.3303     3.5250     3.9893     2.3070 
   O  12    2.3040     1.3313     2.6670     3.5260     2.3032     3.9962 
   O  13    3.5188     2.3067     4.6122     3.9912     1.3351     5.7985 
   C  14    3.5212     2.3098     3.9962     4.6169     2.6696     5.3254 
   C  15    4.6042     3.5181     5.7983     4.7924     2.3056     6.9076 

              C   7      C   8      O   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3200     0.0000 
   O   9    3.5184     4.5988     0.0000 
   C  10    2.3074     3.5134     1.3258     0.0000 
   O  11    4.6087     4.7912     3.5307     3.9976     0.0000 
   O  12    3.9895     3.5158     4.8075     4.6169     2.3095     0.0000 
   O  13    3.5131     2.3040     6.0982     5.3232     4.7999     2.6606 
   C  14    4.7989     3.9957     6.1069     5.8085     3.5220     1.3292 
   C  15    3.9820     2.6620     7.0357     6.0938     6.0951     3.9864 

              O  13      C  14      C  15
              ---------------------------------
   O  13    0.0000 
   C  14    2.3133     0.0000 
   C  15    1.3258     3.5241     0.0000 



ATOMIC CHARGES
   C   1    0.1198199469
   C   2    0.1787834332
   C   3    0.3908941585
   C   4    0.0517488662
   C   5    0.1726040587
   O   6   -0.2404362734
   C   7    0.0068164018
   C   8    0.0401562245
   O   9   -0.2831404134
   C  10    0.2344654291
   O  11   -0.2404362734
   O  12   -0.4681524878
   O  13   -0.4683684536
   C  14    0.2526247512
   C  15    0.2526206315


BOND ANGLES
   2    1    3  Car  Car  Cac    120.266
   2    1    4  Car  Car  Car    119.895
   3    1    4  Cac  Car  Car    119.839
   1    2    5  Car  Car  Car    119.882
   1    2   12  Car  Car   O3    120.159
   5    2   12  Car  Car   O3    119.958
   1    3    6  Car  Cac O.co2    119.920
   1    3   11  Car  Cac O.co2    119.746
   6    3   11 O.co2  Cac O.co2    120.334
   1    4    7  Car  Car  Car    119.711
   1    4   10  Car  Car   C2    120.024
   7    4   10  Car  Car   C2    120.265
   2    5   13  Car  Car   O3    119.973
   2    5    8  Car  Car  Car    120.081
   8    5   13  Car  Car   O3    119.946
   4    7    8  Car  Car  Car    120.125
   5    8    7  Car  Car  Car    120.306
   4   10    9  Car   C2   O2    120.136
   2   12   14  Car   O3   C3    120.505
   5   13   15  Car   O3   C3    120.103


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