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3,3-Difluorocyclobutanecarboxylic acid
3,3-Difluorocyclobutanecarboxylic acid ID: API-28641
CAS:107496-54-8
Supplier:APIchem

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SMILES:FC1(F)CC(C1)C(=O)O	ChemMol.com
FORMULA: C5H6F2O2
MASS: 136.0967
EXACT MASS: 136.0335859
INTERATOMIC DISTANCES

              F   1      F   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   O   3    3.9482     3.6248     0.0000 
   O   4    3.6247     3.9482     1.7321     0.0000 
   C   5    2.2361     2.2361     1.7320     1.7320     0.0000 
   C   6    1.4142     2.0000     2.7103     2.2127     1.0000     0.0000 
   C   7    2.0000     1.4142     2.2128     2.7103     1.0000     1.4142 
   C   8    1.0000     1.0000     3.0401     3.0401     1.4142     1.0000 
   C   9    3.2004     3.2004     1.0000     1.0000     1.0000     1.8478 
   H  10    2.3624     2.6835     1.9144     1.2963     0.6200     0.9538 
   H  11    1.9038     2.6200     2.6785     1.7906     1.1766     0.6200 
   H  12    1.0698     2.0939     3.3234     2.6601     1.6200     0.6200 
   H  13    2.0939     1.0698     2.6602     3.3234     1.6200     1.9038 
   H  14    2.6200     1.9038     1.7906     2.6785     1.1766     1.9038 
   H  15    4.5236     4.2443     0.6200     1.8397     2.2900     3.2353 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.8478     2.4142     0.0000 
   H  10    1.5906     1.7480     0.9539     0.0000 
   H  11    1.9038     1.6200     1.7093     0.7642     0.0000 
   H  12    1.9038     1.1766     2.4322     1.4966     0.8768     0.0000 
   H  13    0.6200     1.1766     2.4322     2.2056     2.4531     2.2910 
   H  14    0.6200     1.6200     1.7093     1.7913     2.2910     2.4531 
   H  15    2.8315     3.6387     1.4157     2.3696     3.1228     3.8353 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    3.2774     2.4050     0.0000 



ATOMIC CHARGES
   F   1   -0.2056246290
   F   2   -0.2056246290
   O   3   -0.4804156487
   O   4   -0.2507018026
   C   5    0.0670539901
   C   6    0.0238452185
   C   7    0.0238452185
   C   8    0.2504689079
   C   9    0.3081989676
   H  10    0.0417015681
   H  11    0.0330481315
   H  12    0.0330481315
   H  13    0.0330481315
   H  14    0.0330481315
   H  15    0.2950603126


BOND ANGLES
   9    3   15   C2   O3   HO    120.001
   6    5    7   C3   C3   C3     90.000
   6    5    9   C3   C3   C2    135.000
   6    5   10   C3   C3   HC     67.497
   7    5    9   C3   C3   C2    135.000
   7    5   10   C3   C3   HC    157.497
   9    5   10   C2   C3   HC     67.503
   5    6    8   C3   C3   C3     90.000
   5    6   11   C3   C3   HC     90.000
   5    6   12   C3   C3   HC    179.974
   8    6   11   C3   C3   HC    179.974
   8    6   12   C3   C3   HC     90.000
  11    6   12   HC   C3   HC     90.000
   5    7    8   C3   C3   C3     90.000
   5    7   13   C3   C3   HC    179.974
   5    7   14   C3   C3   HC     90.000
   8    7   13   C3   C3   HC     90.000
   8    7   14   C3   C3   HC    179.974
  13    7   14   HC   C3   HC     90.000
   1    8    2    F   C3    F     90.000
   1    8    6    F   C3   C3     90.000
   1    8    7    F   C3   C3    179.974
   2    8    6    F   C3   C3    179.974
   2    8    7    F   C3   C3     90.000
   6    8    7   C3   C3   C3     90.000
   3    9    4   O3   C2   O2    120.004
   3    9    5   O3   C2   C3    120.001
   4    9    5   O2   C2   C3    119.995


TORSION ANGLES
  15    3    9    4      0.026
  15    3    9    5    179.974
   7    5    6    8      0.026
   7    5    6   11    179.974
   7    5    6   12    180.000
   9    5    6    8    179.974
   9    5    6   11      0.026
   9    5    6   12    180.000
  10    5    6    8    179.974
  10    5    6   11      0.026
  10    5    6   12    180.000
   6    5    7    8      0.026
   6    5    7   13    180.000
   6    5    7   14    179.974
   9    5    7    8    179.974
   9    5    7   13    180.000
   9    5    7   14      0.026
  10    5    7    8      0.026
  10    5    7   13    180.000
  10    5    7   14    179.974
   6    5    9    3    179.974
   6    5    9    4      0.026
   7    5    9    3      0.026
   7    5    9    4    179.974
  10    5    9    3    179.974
  10    5    9    4      0.026
   5    6    8    1    179.974
   5    6    8    2    180.000
   5    6    8    7      0.026
  11    6    8    1    180.000
  11    6    8    2    180.000
  11    6    8    7    180.000
  12    6    8    1      0.026
  12    6    8    2    180.000
  12    6    8    7    179.974
   5    7    8    1    180.000
   5    7    8    2    179.974
   5    7    8    6      0.026
  13    7    8    1    180.000
  13    7    8    2      0.026
  13    7    8    6    179.974
  14    7    8    1    180.000
  14    7    8    2    180.000
  14    7    8    6    180.000