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2,5-Dihydro-1-methyl-1H-phosphole 1-oxide
2,5-Dihydro-1-methyl-1H-phosphole 1-oxide ID: API-42866
CAS:930-38-1
Supplier:APIchem

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SMILES:P1(=O)(CC=CC1)C	ChemMol.com
FORMULA: C5H9OP
MASS: 116.0981
EXACT MASS: 116.0391015
INTERATOMIC DISTANCES

              P   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    1.0000     0.0000 
   C   3    1.0000     1.4142     0.0000 
   C   4    1.0000     1.9754     1.6180     0.0000 
   C   5    1.0000     1.1756     1.9754     1.4142     0.0000 
   C   6    1.6180     2.3494     0.9999     1.6180     2.5876     0.0000 
   C   7    1.6180     2.5876     1.6180     0.9999     2.3494     1.0000 
   H   8    1.1202     1.0107     0.6201     2.0014     1.9111     1.6116 
   H   9    1.6116     1.8273     0.6200     2.1989     2.5638     1.1202 
   H  10    1.6116     2.5638     2.1989     0.6200     1.8273     2.0014 
   H  11    1.1202     1.9111     2.0014     0.6201     1.0107     2.1989 
   H  12    1.1766     1.7163     2.1610     1.0698     0.6200     2.5417 
   H  13    1.6200     1.6196     2.5895     1.9038     0.6200     3.1981 
   H  14    1.1767     0.7662     1.9757     1.9038     0.6201     2.7749 
   H  15    2.2159     2.8628     1.4537     2.2159     3.1981     0.6200 
   H  16    2.2159     3.1981     2.2159     1.4537     2.8628     1.4537 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.1989     0.0000 
   H   9    2.0014     0.8297     0.0000 
   H  10    1.1202     2.6162     2.7508     0.0000 
   H  11    1.6116     2.2380     2.6162     0.8297     0.0000 
   H  12    2.0691     2.2633     2.7794     1.3160     0.4963     0.0000 
   H  13    2.8851     2.4786     3.1690     2.1917     1.3716     0.8768 
   H  14    2.7437     1.7180     2.4880     2.3908     1.6017     1.2400 
   H  15    1.4537     2.0058     1.3047     2.5412     2.8093     3.1611 
   H  16    0.6200     2.8093     2.5412     1.3047     2.0058     2.4952 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    3.8117     3.3515     0.0000 
   H  16    3.3522     3.3068     1.7288     0.0000 



ATOMIC CHARGES
   P   1    0.0932692083
   O   2   -0.3206397794
   C   3    0.0191113514
   C   4    0.0191113514
   C   5   -0.0103663774
   C   6   -0.0804501924
   C   7   -0.0804501924
   H   8    0.0384490298
   H   9    0.0384490298
   H  10    0.0384490298
   H  11    0.0384490298
   H  12    0.0306406538
   H  13    0.0306406538
   H  14    0.0306406538
   H  15    0.0573482749
   H  16    0.0573482749


BOND ANGLES
   2    1    3   O2    P   C3     90.000
   2    1    4   O2    P   C3    162.003
   2    1    5   O2    P   C3     72.003
   3    1    4   C3    P   C3    107.997
   3    1    5   C3    P   C3    162.003
   4    1    5   C3    P   C3     90.000
   1    3    6    P   C3   C2    108.001
   1    3    8    P   C3   HC     83.996
   1    3    9    P   C3   HC    167.992
   6    3    8   C2   C3   HC    168.003
   6    3    9   C2   C3   HC     84.007
   8    3    9   HC   C3   HC     83.996
   1    4    7    P   C3   C2    108.001
   1    4   10    P   C3   HC    167.992
   1    4   11    P   C3   HC     83.996
   7    4   10   C2   C3   HC     84.007
   7    4   11   C2   C3   HC    168.003
  10    4   11   HC   C3   HC     83.996
   1    5   12    P   C3   HC     90.004
   1    5   13    P   C3   HC    179.974
   1    5   14    P   C3   HC     90.004
  12    5   13   HC   C3   HC     90.000
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     89.993
   3    6    7   C3   C2   C2    108.000
   3    6   15   C3   C2   HC    126.002
   7    6   15   C2   C2   HC    125.997
   4    7    6   C3   C2   C2    108.000
   4    7   16   C3   C2   HC    126.002
   6    7   16   C2   C2   HC    125.997


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