Sign In Join Free

Products Information

3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid ID: AN-3475
CAS:162401-62-9
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:FC(F)Oc1c(OCC2CC2)cc(cc1)C(=O)O	2394006
FORMULA: C12H12F2O4
MASS: 258.2181
EXACT MASS: 258.0703653
INTERATOMIC DISTANCES

              F   1      F   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.7320     0.0000 
   O   3    3.6055     3.6056     0.0000 
   O   4    1.7320     1.7320     2.0000     0.0000 
   O   5    6.0000     4.5826     4.3589     4.5827     0.0000 
   O   6    6.2450     5.1962     3.6056     4.5826     1.7320     0.0000 
   C   7    5.0000     5.2915     1.7320     3.6056     5.5678     4.3589 
   C   8    5.8873     6.2763     2.7320     4.5747     6.3765     5.0196 
   C   9    5.0990     5.6977     2.3941     3.9664     6.5109     5.3535 
   C  10    4.5826     4.5826     1.0000     3.0000     4.5826     3.4641 
   C  11    3.4641     3.0000     1.0000     1.7321     3.4641     3.0000 
   C  12    2.6458     2.0000     1.7320     1.0001     3.6056     3.6055 
   C  13    4.3589     3.6055     1.7320     2.6458     2.6458     2.0000 
   C  14    4.5826     3.4641     2.6457     3.0000     1.7321     1.7321 
   C  15    3.0000     1.7321     2.6457     1.7321     3.0000     3.4641 
   C  16    4.0000     2.6458     3.0000     2.6458     2.0000     2.6458 
   C  17    5.5678     4.3590     3.4641     4.0001     1.0000     1.0000 
   C  18    1.0000     1.0000     3.0000     1.0000     5.0001     5.2915 
   H  19    5.4560     5.5901     1.9850     3.9616     5.3462     4.0032 
   H  20    6.2646     6.5063     2.9046     4.8472     6.1578     4.6991 
   H  21    6.3400     6.8244     3.3214     5.1079     6.9814     5.5908 
   H  22    5.4471     6.1768     2.9878     4.4470     7.1305     5.9554 
   H  23    4.5270     5.2279     2.1649     3.4992     6.4552     5.4390 
   H  24    4.6339     4.3998     1.0813     2.9562     3.9716     2.8556 
   H  25    5.1957     5.1245     1.5967     3.5889     4.6147     3.3038 
   H  26    4.8708     4.2101     1.8397     3.1409     2.8292     1.7732 
   H  27    2.7430     1.2347     3.1408     1.8397     3.3533     4.0131 
   H  28    4.3433     2.8292     3.6200     3.1408     1.7733     2.8292 
   H  29    0.8743     1.6200     2.7431     0.8743     5.3371     5.4429 
   H  30    6.6200     5.1928     4.8708     5.1928     0.6200     1.8397 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    1.0000     1.9318     1.9318     0.0000 
   C  11    2.6457     3.6326     3.3858     1.7320     0.0000 
   C  12    3.4641     4.4641     4.0576     2.6457     1.0000     0.0000 
   C  13    3.0000     3.8982     3.8982     2.0000     1.0000     1.7320 
   C  14    4.0000     4.8916     4.8916     3.0000     1.7320     2.0000 
   C  15    4.3589     5.3535     5.0195     3.4641     1.7320     1.0000 
   C  16    4.5826     5.5371     5.3785     3.6055     2.0000     1.7320 
   C  17    4.5826     5.3785     5.5372     3.6056     2.6458     3.0000 
   C  18    4.5826     5.5372     4.8715     4.0000     2.6458     1.7321 
   H  19    0.6200     1.0313     1.5038     1.0312     2.7603     3.6737 
   H  20    1.2648     0.6200     1.5967     1.9768     3.7074     4.6123 
   H  21    1.5968     0.6200     1.2648     2.5501     4.2409     5.0512 
   H  22    1.5967     1.2648     0.6200     2.5500     3.9850     4.6156 
   H  23    1.2648     1.5967     0.6200     1.9768     3.1614     3.7113 
   H  24    1.5967     2.4655     2.5500     0.6200     1.4156     2.4059 
   H  25    1.0813     1.7619     2.0798     0.6200     2.1828     3.1512 
   H  26    2.7431     3.5562     3.7041     1.7733     1.4158     2.2901 
   H  27    4.8708     5.8701     5.4699     4.0130     2.2901     1.4158 
   H  28    5.1927     6.1399     5.9972     4.2100     2.6200     2.2901 
   H  29    4.2029     5.1235     4.3957     3.7289     2.6009     1.8397 
   H  30    5.9770     6.7368     6.9419     5.0104     4.0130     4.2100 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    2.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     1.0000     0.0000 
   C  17    1.7321     1.0001     2.6458     1.7321     0.0000 
   C  18    3.4641     3.6055     2.0000     3.0000     4.5826     0.0000 
   H  19    2.9020     3.8859     4.4916     4.5801     4.3477     4.9569 
   H  20    3.8110     4.7783     5.4389     5.5101     5.1585     5.8330 
   H  21    4.5177     5.5102     5.9554     6.1556     5.9822     6.0514 
   H  22    4.5176     5.5102     5.5908     5.9822     6.1556     5.3103 
   H  23    3.8110     4.7783     4.6991     5.1585     5.5101     4.3616 
   H  24    1.4332     2.4267     3.1022     3.1102     2.9898     3.9400 
   H  25    2.1943     3.1670     3.8917     3.8981     3.6166     4.5875 
   H  26    0.6201     1.4158     2.6200     2.2901     1.8397     4.0131 
   H  27    2.6200     2.2901     0.6201     1.4158     3.1409     1.7732 
   H  28    2.2901     1.4158     1.4158     0.6200     1.8397     3.3533 
   H  29    3.5191     3.8242     2.3716     3.3533     4.8213     0.6200 
   H  30    3.1408     2.2901     3.6200     2.6200     1.4158     5.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.9473     0.0000 
   H  21    1.6371     0.9498     0.0000 
   H  22    2.0337     1.8797     1.2153     0.0000 
   H  23    1.8684     2.1652     1.8798     0.9499     0.0000 
   H  24    1.4738     2.4000     3.0847     3.1671     2.5843     0.0000 
   H  25    0.7320     1.6168     2.3690     2.6639     2.2931     0.7970 
   H  26    2.5303     3.3882     4.1672     4.3210     3.7156     1.1541 
   H  27    5.0441     5.9895     6.4622     6.0204     5.1038     3.6871 
   H  28    5.1713     6.0939     6.7592     6.6017     5.7781     3.6980 
   H  29    4.6297     5.4660     5.6083     4.7993     3.8570     3.7617 
   H  30    5.7064     6.4719     7.3299     7.5589     6.9254     4.3919 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.7991     0.0000 
   H  27    4.4690     3.2401     0.0000 
   H  28    4.4781     2.8059     1.6200     0.0000 
   H  29    4.3378     4.0131     2.2701     3.7759     0.0000 
   H  30    4.9810     3.2380     3.9666     2.3716     5.9543     0.0000 




ATOMIC CHARGES
   F   1   -0.1662889954
   F   2   -0.1662889954
   O   3   -0.4880054758
   O   4   -0.4305187219
   O   5   -0.4771234227
   O   6   -0.2451291530
   C   7   -0.0067564215
   C   8   -0.0467681792
   C   9   -0.0467681792
   C  10    0.0925596471
   C  11    0.1629064753
   C  12    0.1682983377
   C  13   -0.0023210917
   C  14    0.0625139509
   C  15   -0.0152975926
   C  16   -0.0440813351
   C  17    0.3369207352
   C  18    0.3893723696
   H  19    0.0333506331
   H  20    0.0269087920
   H  21    0.0269087920
   H  22    0.0269087920
   H  23    0.0269087920
   H  24    0.0699137856
   H  25    0.0699137856
   H  26    0.0663368338
   H  27    0.0655449943
   H  28    0.0626798691
   H  29    0.1519928215
   H  30    0.2954081571


BOND ANGLES
  10    3   11   C3   O3  Car    120.001
  12    4   18  Car   O3   C3    120.001
  17    5   30   C2   O3   HO    120.002
   8    7    9   C3   C3   C3     60.001
   8    7   10   C3   C3   C3    149.999
   8    7   19   C3   C3   HC     75.002
   9    7   10   C3   C3   C3    149.999
   9    7   19   C3   C3   HC    135.003
  10    7   19   C3   C3   HC     74.998
   7    8    9   C3   C3   C3     59.999
   7    8   20   C3   C3   HC    100.005
   7    8   21   C3   C3   HC    160.002
   9    8   20   C3   C3   HC    160.004
   9    8   21   C3   C3   HC    100.003
  20    8   21   HC   C3   HC     99.993
   7    9    8   C3   C3   C3     59.999
   7    9   22   C3   C3   HC    159.993
   7    9   23   C3   C3   HC    100.005
   8    9   22   C3   C3   HC     99.994
   8    9   23   C3   C3   HC    160.004
  22    9   23   HC   C3   HC    100.002
   3   10    7   O3   C3   C3    120.001
   3   10   24   O3   C3   HC     80.004
   3   10   25   O3   C3   HC    159.993
   7   10   24   C3   C3   HC    159.996
   7   10   25   C3   C3   HC     80.006
  24   10   25   HC   C3   HC     79.990
   3   11   12   O3  Car  Car    120.001
   3   11   13   O3  Car  Car    120.001
  12   11   13  Car  Car  Car    119.999
   4   12   11   O3  Car  Car    120.001
   4   12   15   O3  Car  Car    119.998
  11   12   15  Car  Car  Car    120.001
  11   13   14  Car  Car  Car    120.001
  11   13   26  Car  Car   HC    120.002
  14   13   26  Car  Car   HC    119.997
  13   14   16  Car  Car  Car    120.001
  13   14   17  Car  Car   C2    119.998
  16   14   17  Car  Car   C2    120.001
  12   15   16  Car  Car  Car    120.001
  12   15   27  Car  Car   HC    119.997
  16   15   27  Car  Car   HC    120.002
  14   16   15  Car  Car  Car    119.999
  14   16   28  Car  Car   HC    120.001
  15   16   28  Car  Car   HC    120.001
   5   17    6   O3   C2   O2    120.001
   5   17   14   O3   C2  Car    119.998
   6   17   14   O2   C2  Car    120.001
   1   18    2    F   C3    F    120.001
   1   18    4    F   C3   O3    119.999
   1   18   29    F   C3   HC     59.999
   2   18    4    F   C3   O3    120.001
   2   18   29    F   C3   HC    179.974
   4   18   29   O3   C3   HC     59.999


TORSION ANGLES
  11    3   10    7    179.974
  11    3   10   24      0.026
  11    3   10   25      0.026
  10    3   11   12    179.974
  10    3   11   13      0.026
  18    4   12   11    179.974
  18    4   12   15      0.026
  12    4   18    1    179.974
  12    4   18    2      0.026
  12    4   18   29    179.974
  30    5   17    6      0.026
  30    5   17   14    179.974
   9    7    8    9      0.026
   9    7    8   20    179.974
   9    7    8   21      0.026
  10    7    8    9    179.974
  10    7    8   20      0.026
  10    7    8   21    179.974
  19    7    8    9    179.974
  19    7    8   20      0.026
  19    7    8   21    179.974
   8    7    9    8      0.026
   8    7    9   22      0.026
   8    7    9   23    179.974
  10    7    9    8    179.974
  10    7    9   22    179.974
  10    7    9   23      0.026
  19    7    9    8      0.026
  19    7    9   22      0.026
  19    7    9   23    179.974
   8    7   10    3    179.974
   8    7   10   24      0.026
   8    7   10   25      0.026
   9    7   10    3      0.026
   9    7   10   24    179.974
   9    7   10   25    179.974
  19    7   10    3    179.974
  19    7   10   24      0.026
  19    7   10   25      0.026
   7    8    9    7      0.026
   7    8    9   22    179.974
   7    8    9   23      0.026
  20    8    9    7      0.026
  20    8    9   22    179.974
  20    8    9   23      0.026
  21    8    9    7    179.974
  21    8    9   22      0.026
  21    8    9   23    179.974
   3   11   12    4      0.026
   3   11   12   15    179.974
  13   11   12    4    179.974
  13   11   12   15      0.026
   3   11   13   14    179.974
   3   11   13   26      0.026
  12   11   13   14      0.026
  12   11   13   26    179.974
   4   12   15   16    179.974
   4   12   15   27      0.026
  11   12   15   16      0.026
  11   12   15   27    179.974
  11   13   14   16      0.026
  11   13   14   17    179.974
  26   13   14   16    179.974
  26   13   14   17      0.026
  13   14   16   15      0.026
  13   14   16   28    179.974
  17   14   16   15    179.974
  17   14   16   28      0.026
  13   14   17    5    179.974
  13   14   17    6      0.026
  16   14   17    5      0.026
  16   14   17    6    179.974
  12   15   16   14      0.026
  12   15   16   28    179.974
  27   15   16   14    179.974
  27   15   16   28      0.026