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Ethyl-triphenylphosphonium chloride |
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ID: API-42769 CAS:896-33-3 Supplier:APIchem SMILES:[Cl-].[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C20H20ClP
MASS: 326.7996
EXACT MASS: 326.0991150
INTERATOMIC DISTANCES
Cl 1 P 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
P 2 5.6256 0.0000
C 3 6.6247 1.0000 0.0000
C 4 5.6698 1.0000 1.4142 0.0000
C 5 5.7573 1.0000 1.4142 2.0000 0.0000
C 6 4.6268 1.0000 2.0000 1.4142 1.4142 0.0000
C 7 7.2069 1.7320 1.0000 2.3942 1.5060 2.6457
C 8 4.1658 1.7320 2.6457 1.5060 2.3942 1.0000
C 9 5.0658 1.7321 2.3942 2.6458 1.0001 1.5060
C 10 6.6054 1.7320 1.5060 1.0000 2.6457 2.3942
C 11 4.2685 1.7320 2.6457 2.3942 1.5060 1.0000
C 12 6.7179 1.7320 1.5060 2.6457 1.0000 2.3942
C 13 4.9155 1.7321 2.3942 1.0001 2.6458 1.5060
C 14 6.8652 2.6457 2.5036 1.7320 3.6055 3.1196
C 15 5.4920 2.6458 3.1197 3.6056 1.7321 2.5036
C 16 3.1802 2.6457 3.6055 2.5036 3.1196 1.7320
C 17 5.2595 2.6458 3.1197 1.7321 3.6056 2.5036
C 18 7.0449 2.6457 2.5036 3.6055 1.7320 3.1196
C 19 3.3136 2.6457 3.6055 3.1196 2.5036 1.7320
C 20 6.2567 3.0000 3.1623 2.0000 4.0000 3.1623
C 21 6.4921 3.0000 3.1623 4.0000 2.0000 3.1623
C 22 2.6319 3.0000 4.0000 3.1623 3.1623 2.0000
H 23 7.2027 1.5967 0.6200 1.7679 1.9934 2.5913
H 24 6.5223 1.0812 0.6200 0.9736 1.8413 1.9884
H 25 6.7357 1.5200 1.1766 2.3796 0.9790 2.2883
H 26 7.6117 2.2901 1.6200 3.0084 1.8543 3.1408
H 27 7.6992 2.1114 1.1766 2.5632 2.0847 3.0874
H 28 4.5776 1.8397 2.6009 1.2564 2.6815 1.4158
H 29 4.4561 1.8397 2.6815 2.6009 1.4158 1.2564
H 30 7.0855 1.8396 1.2564 1.4157 2.6008 2.6814
H 31 4.7284 1.8397 2.6009 2.6815 1.2564 1.4158
H 32 7.1690 1.8396 1.2564 2.6008 1.4157 2.6814
H 33 4.3205 1.8397 2.6815 1.4158 2.6009 1.2564
H 34 7.4749 3.1407 2.8387 2.2900 4.0601 3.6973
H 35 5.2102 3.1408 3.6974 4.0601 2.2901 2.8388
H 36 3.0374 3.1408 4.0601 2.8388 3.6974 2.2901
H 37 4.9332 3.1408 3.6974 2.2901 4.0601 2.8388
H 38 7.6606 3.1407 2.8387 4.0601 2.2900 3.6973
H 39 3.2601 3.1408 4.0601 3.6974 2.8388 2.2901
H 40 6.5530 3.6200 3.7556 2.6200 4.6200 3.7556
H 41 6.8236 3.6200 3.7556 4.6200 2.6200 3.7556
H 42 2.0156 3.6200 4.6200 3.7556 3.7556 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.4641 0.0000
C 9 2.4496 2.4494 0.0000
C 10 2.4495 2.4495 3.4641 0.0000
C 11 3.0000 1.7320 0.8965 3.3460 0.0000
C 12 0.8966 3.3460 1.7321 3.0000 2.4495 0.0000
C 13 3.3461 0.8965 3.0000 1.7321 2.4494 3.4641
C 14 3.4252 2.8754 4.3589 1.0000 4.1144 4.0000
C 15 2.8755 3.4252 1.0000 4.3589 1.7527 2.0000
C 16 4.3589 1.0000 2.8753 3.4252 2.0000 4.1144
C 17 4.1144 1.7527 4.0000 2.0000 3.4252 4.3589
C 18 1.7527 4.1144 2.0000 4.0000 2.8754 1.0000
C 19 4.0000 2.0000 1.7526 4.1144 1.0000 3.4252
C 20 4.1468 2.6084 4.5826 1.7320 4.1468 4.5826
C 21 2.6084 4.1468 1.7321 4.5826 2.6084 1.7320
C 22 4.5826 1.7320 2.6084 4.1468 1.7320 4.1468
H 23 1.0812 3.1512 2.9878 1.4739 3.2657 1.8559
H 24 1.5968 2.4059 2.7471 0.8898 2.8113 2.1108
H 25 0.6201 3.1994 1.8576 2.6778 2.4824 0.3382
H 26 0.6201 4.0130 2.6779 3.0526 3.3533 0.9490
H 27 0.6200 3.8121 3.0526 2.3660 3.5505 1.5040
H 28 3.5192 0.6201 2.9210 2.0583 2.2901 3.5573
H 29 2.9210 2.0583 0.6200 3.5192 0.3382 2.2901
H 30 2.0583 2.9209 3.5192 0.6200 3.5572 2.7431
H 31 2.7431 2.2901 0.3381 3.5573 0.6201 2.0583
H 32 0.3382 3.5572 2.2901 2.7431 2.9209 0.6200
H 33 3.5573 0.3382 2.7431 2.2901 2.0583 3.5192
H 34 3.6773 3.4937 4.8708 1.4158 4.6840 4.3433
H 35 3.4938 3.6773 1.4158 4.8708 1.9464 2.6200
H 36 4.8708 1.4158 3.4937 3.6773 2.6200 4.6841
H 37 4.6841 1.9464 4.3433 2.6200 3.6773 4.8708
H 38 1.9464 4.6840 2.6200 4.3433 3.4937 1.4158
H 39 4.3433 2.6200 1.9463 4.6841 1.4158 3.6773
H 40 4.7301 3.1360 5.1927 2.2901 4.7301 5.1927
H 41 3.1360 4.7301 2.2901 5.1927 3.1360 2.2901
H 42 5.1927 2.2901 3.1359 4.7301 2.2901 4.7301
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 4.0000 5.2915 0.0000
C 16 1.7526 3.7416 3.7416 0.0000
C 17 1.0000 1.7321 5.0000 2.3108 0.0000
C 18 4.3589 5.0000 1.7321 4.7602 5.2915 0.0000
C 19 2.8753 4.7602 2.3108 1.7320 3.7416 3.7416
C 20 1.7321 1.0000 5.5678 3.2869 1.0001 5.5678
C 21 4.5826 5.5678 1.0001 4.6039 5.5678 1.0000
C 22 2.6084 4.6039 3.2869 1.0000 3.2869 4.6039
H 23 2.7668 2.3976 3.6539 4.1347 3.3513 2.8051
H 24 1.9705 1.8896 3.5732 3.4019 2.5810 3.1107
H 25 3.2414 3.6773 2.2580 4.0202 4.1059 1.3275
H 26 3.9483 4.0155 2.8922 4.8708 4.7323 1.4473
H 27 3.5573 3.2726 3.4938 4.7545 4.2150 2.2694
H 28 0.3381 2.3304 3.9164 1.4158 1.1438 4.4114
H 29 2.7431 4.3318 1.4158 2.3304 3.7289 2.6200
H 30 2.2901 1.4158 4.3318 3.9163 2.6200 3.7289
H 31 2.9210 4.4114 1.1438 2.6200 3.9164 2.3304
H 32 3.5192 3.7289 2.6200 4.4113 4.3318 1.4158
H 33 0.6200 2.6200 3.7289 1.1438 1.4158 4.3318
H 34 2.6200 0.6200 5.7745 4.3602 2.2901 5.3371
H 35 4.3433 5.7745 0.6200 3.8362 5.3371 2.2901
H 36 1.9463 3.8362 4.3603 0.6201 2.2321 5.3616
H 37 1.4158 2.2901 5.3371 2.2322 0.6200 5.7745
H 38 4.8708 5.3371 2.2901 5.3615 5.7745 0.6200
H 39 3.4937 5.3616 2.2321 2.2901 4.3603 3.8362
H 40 2.2901 1.4158 6.1810 3.7195 1.4158 6.1810
H 41 5.1927 6.1810 1.4158 5.1356 6.1810 1.4158
H 42 3.1359 5.1356 3.7194 1.4158 3.7194 5.1356
C 19 C 20 C 21 C 22 H 23 H 24
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C 19 0.0000
C 20 4.6039 0.0000
C 21 3.2869 6.0000 0.0000
C 22 1.0000 4.2426 4.2426 0.0000
H 23 4.2225 3.2059 3.5807 4.5875 0.0000
H 24 3.6997 2.5506 3.7192 3.9399 0.7971 0.0000
H 25 3.4768 4.2856 2.0626 4.1338 1.5200 1.7880
H 26 4.3433 4.7605 2.4138 5.0104 1.6309 2.2129
H 27 4.5475 4.0981 3.1815 5.0675 0.8923 1.6343
H 28 2.6200 1.9916 4.5610 2.2901 3.0176 2.2280
H 29 1.1438 4.4187 2.2901 1.9916 3.2984 2.9173
H 30 4.4113 2.2900 4.4186 4.5609 0.9944 0.7723
H 31 1.4158 4.5610 1.9916 2.2901 3.2087 2.8966
H 32 3.9163 4.4186 2.2900 4.5609 1.4135 1.8716
H 33 2.3304 2.2901 4.4187 1.9916 3.1417 2.3673
H 34 5.3615 1.4157 5.9770 5.2232 2.6042 2.2579
H 35 2.2322 5.9770 1.4158 3.2321 4.2481 4.1193
H 36 2.2901 3.2321 5.2233 1.4158 4.5512 3.7861
H 37 3.8362 1.4158 5.9770 3.2321 3.9577 3.1790
H 38 4.3602 5.9770 1.4157 5.2232 3.0273 3.4585
H 39 0.6201 5.2233 3.2321 1.4158 4.6801 4.2145
H 40 5.1356 0.6200 6.6200 4.7015 3.7575 3.1389
H 41 3.7195 6.6200 0.6200 4.7015 4.1459 4.3237
H 42 1.4158 4.7015 4.7015 0.6200 5.2069 4.5534
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8769 0.0000
H 27 1.2400 0.8769 0.0000
H 28 3.3596 4.1078 3.7750 0.0000
H 29 2.3660 3.2201 3.4978 2.6017 0.0000
H 30 2.4065 2.6248 1.8575 2.6016 3.6793 0.0000
H 31 2.1649 3.0000 3.3362 2.8060 0.3012 3.6670
H 32 0.4401 0.4595 0.8966 3.6670 2.8059 2.3800
H 33 3.3460 4.1288 3.8576 0.3012 2.3800 2.8059
H 34 4.0102 4.2326 3.4252 2.9500 4.8860 1.6200
H 35 2.8754 3.5076 4.1126 4.2184 1.6200 4.8860
H 36 4.5702 5.4054 5.2278 1.6200 2.9501 4.2183
H 37 4.6353 5.2984 4.8128 1.4230 4.0000 3.2400
H 38 1.6922 1.4647 2.3415 4.9470 3.2400 4.0000
H 39 3.7798 4.6200 4.9204 3.2401 1.4230 4.9469
H 40 4.8917 5.3392 4.6463 2.5162 5.0104 2.8059
H 41 2.6269 2.8620 3.6793 5.1620 2.8059 5.0104
H 42 4.7315 5.6083 5.6842 2.8059 2.5162 5.1619
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.6016 0.0000
H 33 2.6017 3.6793 0.0000
H 34 4.9470 4.0000 3.2400 0.0000
H 35 1.4230 3.2400 4.0000 6.2815 0.0000
H 36 3.2401 4.9469 1.4230 4.4416 4.4417 0.0000
H 37 4.2184 4.8860 1.6200 2.8059 5.6200 1.9898
H 38 2.9500 1.6200 4.8860 5.6200 2.8059 5.9580
H 39 1.6200 4.2183 2.9501 5.9580 1.9898 2.8060
H 40 5.1620 5.0104 2.8059 1.6199 6.5813 3.5793
H 41 2.5162 2.8059 5.0104 6.5813 1.6200 5.7556
H 42 2.8059 5.1619 2.5162 5.7555 3.5793 1.6200
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 6.2815 0.0000
H 39 4.4417 4.4416 0.0000
H 40 1.6200 6.5813 5.7556 0.0000
H 41 6.5813 1.6199 3.5793 7.2400 0.0000
H 42 3.5793 5.7555 1.6200 5.1195 5.1195 0.0000
ATOMIC CHARGES
Cl 1 0.0000000000
P 2 0.1124054166
C 3 0.0721860704
C 4 0.1061858211
C 5 0.1061858211
C 6 0.1061858211
C 7 -0.0298105955
C 8 -0.0187934556
C 9 -0.0187934556
C 10 -0.0187934556
C 11 -0.0187934556
C 12 -0.0187934556
C 13 -0.0187934556
C 14 -0.0580444813
C 15 -0.0580444813
C 16 -0.0580444813
C 17 -0.0580444813
C 18 -0.0580444813
C 19 -0.0580444813
C 20 -0.0615133913
C 21 -0.0615133913
C 22 -0.0615133913
H 23 0.0710385769
H 24 0.0710385769
H 25 0.0264998657
H 26 0.0264998657
H 27 0.0264998657
H 28 0.0656798663
H 29 0.0656798663
H 30 0.0656798663
H 31 0.0656798663
H 32 0.0656798663
H 33 0.0656798663
H 34 0.0618816387
H 35 0.0618816387
H 36 0.0618816387
H 37 0.0618816387
H 38 0.0618816387
H 39 0.0618816387
H 40 0.0617612196
H 41 0.0617612196
H 42 0.0617612196
BOND ANGLES
4 2 3 Car P3+ C3 90.000
2 3 7 P3+ C3 C3 120.001
2 3 23 P3+ C3 HC 160.004
2 3 24 P3+ C3 HC 79.997
5 2 3 Car P3+ C3 90.000
2 3 7 P3+ C3 C3 120.001
2 3 23 P3+ C3 HC 160.004
2 3 24 P3+ C3 HC 79.997
6 2 3 Car P3+ C3 179.974
2 3 7 P3+ C3 C3 120.001
2 3 23 P3+ C3 HC 160.004
2 3 24 P3+ C3 HC 79.997
3 2 4 C3 P3+ Car 90.000
2 4 10 P3+ Car Car 120.001
2 4 13 P3+ Car Car 119.998
5 2 4 Car P3+ Car 179.974
2 4 10 P3+ Car Car 120.001
2 4 13 P3+ Car Car 119.998
6 2 4 Car P3+ Car 90.000
2 4 10 P3+ Car Car 120.001
2 4 13 P3+ Car Car 119.998
3 2 5 C3 P3+ Car 90.000
2 5 9 P3+ Car Car 119.998
2 5 12 P3+ Car Car 120.001
4 2 5 Car P3+ Car 179.974
2 5 9 P3+ Car Car 119.998
2 5 12 P3+ Car Car 120.001
6 2 5 Car P3+ Car 90.000
2 5 9 P3+ Car Car 119.998
2 5 12 P3+ Car Car 120.001
3 2 6 C3 P3+ Car 179.974
2 6 8 P3+ Car Car 120.001
2 6 11 P3+ Car Car 120.001
4 2 6 Car P3+ Car 90.000
2 6 8 P3+ Car Car 120.001
2 6 11 P3+ Car Car 120.001
5 2 6 Car P3+ Car 90.000
2 6 8 P3+ Car Car 120.001
2 6 11 P3+ Car Car 120.001
23 3 7 HC C3 C3 79.995
3 7 25 C3 C3 HC 89.996
3 7 26 C3 C3 HC 179.974
3 7 27 C3 C3 HC 89.999
24 3 7 HC C3 C3 160.002
3 7 25 C3 C3 HC 89.996
3 7 26 C3 C3 HC 179.974
3 7 27 C3 C3 HC 89.999
7 3 23 C3 C3 HC 79.995
24 3 23 HC C3 HC 80.007
7 3 24 C3 C3 HC 160.002
23 3 24 HC C3 HC 80.007
13 4 10 Car Car Car 120.001
4 10 14 Car Car Car 120.001
4 10 30 Car Car HC 119.998
10 4 13 Car Car Car 120.001
4 13 17 Car Car Car 119.998
4 13 33 Car Car HC 120.000
12 5 9 Car Car Car 120.001
5 9 15 Car Car Car 119.998
5 9 29 Car Car HC 120.000
9 5 12 Car Car Car 120.001
5 12 18 Car Car Car 120.001
5 12 32 Car Car HC 119.998
11 6 8 Car Car Car 119.999
6 8 16 Car Car Car 120.001
6 8 28 Car Car HC 120.002
8 6 11 Car Car Car 119.999
6 11 19 Car Car Car 120.001
6 11 31 Car Car HC 120.002
26 7 25 HC C3 HC 90.000
27 7 25 HC C3 HC 179.974
25 7 26 HC C3 HC 90.000
27 7 26 HC C3 HC 90.005
25 7 27 HC C3 HC 179.974
26 7 27 HC C3 HC 90.005
28 8 16 HC Car Car 119.997
8 16 22 Car Car Car 120.001
8 16 36 Car Car HC 119.997
16 8 28 Car Car HC 119.997
29 9 15 HC Car Car 120.002
9 15 21 Car Car Car 119.998
9 15 35 Car Car HC 120.002
15 9 29 Car Car HC 120.002
30 10 14 HC Car Car 120.002
10 14 20 Car Car Car 120.001
10 14 34 Car Car HC 120.002
14 10 30 Car Car HC 120.002
31 11 19 HC Car Car 119.997
11 19 22 Car Car Car 120.001
11 19 39 Car Car HC 119.997
19 11 31 Car Car HC 119.997
32 12 18 HC Car Car 120.002
12 18 21 Car Car Car 120.001
12 18 38 Car Car HC 120.002
18 12 32 Car Car HC 120.002
33 13 17 HC Car Car 120.002
13 17 20 Car Car Car 119.998
13 17 37 Car Car HC 120.002
17 13 33 Car Car HC 120.002
34 14 20 HC Car Car 119.998
14 20 40 Car Car HC 120.001
20 14 34 Car Car HC 119.998
35 15 21 HC Car Car 120.000
15 21 41 Car Car HC 119.998
21 15 35 Car Car HC 120.000
36 16 22 HC Car Car 120.002
16 22 42 Car Car HC 120.001
22 16 36 Car Car HC 120.002
37 17 20 HC Car Car 120.000
17 20 40 Car Car HC 119.998
20 17 37 Car Car HC 120.000
38 18 21 HC Car Car 119.998
18 21 41 Car Car HC 120.001
21 18 38 Car Car HC 119.998
39 19 22 HC Car Car 120.002
19 22 42 Car Car HC 120.001
22 19 39 Car Car HC 120.002
TORSION ANGLES
4 2 3 7 179.974
4 2 3 23 0.026
4 2 3 24 0.026
5 2 3 7 0.026
5 2 3 23 179.974
5 2 3 24 179.974
6 2 3 7 180.000
6 2 3 23 180.000
6 2 3 24 180.000
3 2 4 10 0.026
3 2 4 13 179.974
5 2 4 10 180.000
5 2 4 13 180.000
6 2 4 10 179.974
6 2 4 13 0.026
3 2 5 9 179.974
3 2 5 12 0.026
4 2 5 9 180.000
4 2 5 12 180.000
6 2 5 9 0.026
6 2 5 12 179.974
3 2 6 8 180.000
3 2 6 11 180.000
4 2 6 8 0.026
4 2 6 11 179.974
5 2 6 8 179.974
5 2 6 11 0.026
2 3 7 25 0.026
2 3 7 26 0.026
2 3 7 27 179.974
23 3 7 25 179.974
23 3 7 26 179.974
23 3 7 27 0.026
24 3 7 25 179.974
24 3 7 26 179.974
24 3 7 27 0.026
2 4 10 14 179.974
2 4 10 30 0.026
13 4 10 14 0.026
13 4 10 30 179.974
2 4 13 17 179.974
2 4 13 33 0.026
10 4 13 17 0.026
10 4 13 33 179.974
2 5 9 15 179.974
2 5 9 29 0.026
12 5 9 15 0.026
12 5 9 29 179.974
2 5 12 18 179.974
2 5 12 32 0.026
9 5 12 18 0.026
9 5 12 32 179.974
2 6 8 16 179.974
2 6 8 28 0.026
11 6 8 16 0.026
11 6 8 28 179.974
2 6 11 19 179.974
2 6 11 31 0.026
8 6 11 19 0.026
8 6 11 31 179.974
6 8 16 22 0.026
6 8 16 36 179.974
28 8 16 22 179.974
28 8 16 36 0.026
5 9 15 21 0.026
5 9 15 35 179.974
29 9 15 21 179.974
29 9 15 35 0.026
4 10 14 20 0.026
4 10 14 34 179.974
30 10 14 20 179.974
30 10 14 34 0.026
6 11 19 22 0.026
6 11 19 39 179.974
31 11 19 22 179.974
31 11 19 39 0.026
5 12 18 21 0.026
5 12 18 38 179.974
32 12 18 21 179.974
32 12 18 38 0.026
4 13 17 20 0.026
4 13 17 37 179.974
33 13 17 20 179.974
33 13 17 37 0.026
10 14 20 17 0.026
10 14 20 40 179.974
34 14 20 17 179.974
34 14 20 40 0.026
9 15 21 18 0.026
9 15 21 41 179.974
35 15 21 18 179.974
35 15 21 41 0.026
8 16 22 19 0.026
8 16 22 42 179.974
36 16 22 19 179.974
36 16 22 42 0.026
13 17 20 14 0.026
13 17 20 40 179.974
37 17 20 14 179.974
37 17 20 40 0.026
12 18 21 15 0.026
12 18 21 41 179.974
38 18 21 15 179.974
38 18 21 41 0.026
11 19 22 16 0.026
11 19 22 42 179.974
39 19 22 16 179.974
39 19 22 42 0.026
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