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Ammonium 2,4-dichlorophenoxyacetate |
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ID: API-45521 CAS:2307-55-3 Supplier:APIchem SMILES:Clc1c(OCC(=O)O)ccc(Cl)c1.OCCNCCO ChemMol.com FORMULA: C12H17Cl2NO5
MASS: 326.1731
EXACT MASS: 325.0483780
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 3.4641 0.0000
O 3 8.0111 10.0806 0.0000
O 4 6.7954 10.0806 5.1962 0.0000
O 5 2.0000 4.0000 6.3006 6.3006 0.0000
O 6 4.5826 6.2450 3.8390 5.7217 2.6458 0.0000
O 7 3.4641 6.0000 4.5539 4.5539 2.0000 1.7321
N 8 6.4759 9.2400 2.6458 2.6458 5.2400 3.6739
C 9 7.2234 9.7784 1.7321 3.4641 5.8050 3.8390
C 10 6.7954 9.7784 3.4641 1.7321 5.8050 4.5539
C 11 7.1371 9.4009 1.0000 4.3590 5.5189 3.2400
C 12 6.2400 9.4009 4.3589 1.0001 5.5188 4.7432
C 13 1.7320 3.0000 7.2234 7.2234 1.0000 3.4641
C 14 1.0000 2.6457 8.0261 7.4443 1.7320 4.3589
C 15 2.6457 2.6457 7.4443 8.0261 1.7320 3.6056
C 16 1.7320 1.7320 8.9385 8.4201 2.6457 5.1962
C 17 2.9999 1.7320 8.4201 8.9385 2.6457 4.5826
C 18 2.6457 1.0000 9.1180 9.1180 3.0000 5.2915
C 19 2.9999 4.5826 5.5189 6.2815 1.0000 1.7321
C 20 3.6055 5.5678 4.5801 5.4752 1.7320 1.0001
H 21 7.8125 10.2929 1.4155 3.8918 6.3423 4.2407
H 22 7.5427 10.2256 2.1829 3.1022 6.2325 4.4005
H 23 7.3249 10.2256 3.1022 2.1829 6.2325 4.7543
H 24 7.2300 10.2929 3.8917 1.4156 6.3422 5.1716
H 25 5.8808 8.6200 2.8292 2.8292 4.6200 3.1408
H 26 6.5294 8.8659 1.5968 4.0507 4.9481 2.7936
H 27 6.9394 9.0202 1.0813 4.8282 5.2196 2.7936
H 28 5.7788 9.0202 4.8282 1.0813 5.2196 4.7503
H 29 5.7788 8.8659 4.0507 1.5968 4.9481 4.1283
H 30 3.1408 3.1408 7.0323 8.0021 1.8397 3.2069
H 31 1.8397 1.8397 9.4399 8.6331 3.1408 5.7415
H 32 3.6200 1.8397 8.6331 9.4399 3.1408 4.8212
H 33 6.5813 9.9375 5.7415 0.6200 6.2700 5.9543
H 34 8.0643 9.9375 0.6200 5.7415 6.2700 3.7058
H 35 2.9561 4.0630 6.0177 6.8860 1.0813 2.1829
H 36 3.5888 4.8385 5.2534 6.5531 1.5968 1.4155
H 37 5.0104 6.8428 3.2380 5.3371 3.1408 0.6200
O 7 N 8 C 9 C 10 C 11 C 12
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O 7 0.0000
N 8 3.2400 0.0000
C 9 3.8390 1.0000 0.0000
C 10 3.8390 1.0000 1.7320 0.0000
C 11 3.6739 1.7321 1.0001 2.6458 0.0000
C 12 3.6739 1.7320 2.6457 1.0000 3.4641 0.0000
C 13 3.0000 6.2400 6.7954 6.7954 6.4759 6.4759
C 14 3.6055 6.7954 7.4443 7.2400 7.2234 6.7954
C 15 3.6055 6.7954 7.2400 7.4443 6.7954 7.2234
C 16 4.5826 7.7883 8.4201 8.2400 8.1644 7.7883
C 17 4.5826 7.7883 8.2400 8.4201 7.7883 8.1644
C 18 5.0000 8.2400 8.7828 8.7828 8.4201 8.4201
C 19 1.7320 4.8185 5.2400 5.5188 4.8185 5.4053
C 20 1.0000 3.8390 4.2400 4.5801 3.8390 4.5538
H 21 4.4005 1.5968 0.6200 2.1829 1.0812 3.1512
H 22 4.2407 1.0812 0.6199 1.4155 1.5968 2.4059
H 23 4.2407 1.0812 1.4155 0.6199 2.4060 1.5967
H 24 4.4005 1.5967 2.1828 0.6199 3.1512 1.0812
H 25 2.6200 0.6200 1.4158 1.4158 1.8397 1.8396
H 26 3.0698 1.4156 1.0813 2.4059 0.6201 3.1021
H 27 3.4907 2.1829 1.5968 3.1512 0.6200 3.8917
H 28 3.4907 2.1829 3.1512 1.5968 3.8918 0.6201
H 29 3.0698 1.4156 2.4059 1.0813 3.1022 0.6200
H 30 3.4849 6.5813 6.9508 7.2920 6.4384 7.1535
H 31 5.0104 8.1713 8.8460 8.5668 8.6389 8.0567
H 32 5.0104 8.1713 8.5668 8.8460 8.0567 8.6389
H 33 4.6468 3.1408 4.0130 2.2901 4.8708 1.4158
H 34 4.6468 3.1408 2.2901 4.0130 1.4157 4.8707
H 35 2.3451 5.4307 5.8265 6.1386 5.3626 6.0189
H 36 2.0295 4.8619 5.1685 5.6417 4.6393 5.6350
H 37 1.8397 3.1408 3.2380 4.0601 2.6200 4.3433
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 1.7320 1.0000 2.0000 0.0000
C 17 1.7320 2.0000 1.0000 1.7320 0.0000
C 18 2.0000 1.7320 1.7320 1.0000 1.0000 0.0000
C 19 1.7320 2.6457 2.0000 3.4641 3.0000 3.6055
C 20 2.6457 3.4641 3.0000 4.3589 4.0000 4.5826
H 21 7.3249 8.0037 7.7252 8.9716 8.7240 9.3013
H 22 7.2300 7.8293 7.7252 8.8163 8.7240 9.2268
H 23 7.2300 7.7252 7.8293 8.7240 8.8163 9.2268
H 24 7.3249 7.7252 8.0037 8.7240 8.9715 9.3013
H 25 5.6200 6.1810 6.1810 7.1725 7.1725 7.6200
H 26 5.9172 6.6399 6.2824 7.5907 7.2800 7.8787
H 27 6.1461 6.9448 6.3914 7.8587 7.3742 8.0520
H 28 6.1461 6.3914 6.9448 7.3742 7.8587 8.0520
H 29 5.9172 6.2824 6.6399 7.2800 7.5907 7.8787
H 30 1.4158 2.2901 0.6201 2.6200 1.4158 2.2901
H 31 2.2901 1.4158 2.6200 0.6201 2.2901 1.4158
H 32 2.2901 2.6200 1.4158 2.2901 0.6201 1.4158
H 33 7.1535 7.2920 8.0021 8.2482 8.8822 8.9941
H 34 7.1535 8.0021 7.2920 8.8822 8.2482 8.9941
H 35 1.4156 2.4059 1.4332 3.1022 2.4267 3.1102
H 36 2.1829 3.1512 2.1944 3.8917 3.1671 3.8982
H 37 4.0131 4.8708 4.2101 5.7415 5.1927 5.8809
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 5.7288 4.7317 0.0000
H 22 5.7288 4.7317 0.7971 0.0000
H 23 5.8684 4.8998 1.7321 0.9350 0.0000
H 24 6.0991 5.1739 2.5291 1.7320 0.7970 0.0000
H 25 4.2100 3.2380 2.0354 1.6620 1.6620 2.0354
H 26 4.2905 3.2983 1.4515 1.6888 2.3121 2.9752
H 27 4.4485 3.5013 1.6888 2.2064 2.9753 3.6917
H 28 5.2125 4.4317 3.6918 2.9753 2.2064 1.6889
H 29 4.7988 3.9368 2.9753 2.3121 1.6888 1.4515
H 30 1.7733 2.7431 7.4062 7.4638 7.6375 7.8707
H 31 4.0130 4.8708 9.4109 9.2167 9.0733 9.0260
H 32 3.3533 4.3433 9.0260 9.0733 9.2167 9.4109
H 33 6.3492 5.6083 4.4691 3.6870 2.7806 2.0285
H 34 5.4271 4.5380 2.0284 2.7806 3.6870 4.4690
H 35 0.6200 1.5967 6.3003 6.3270 6.4844 6.7191
H 36 0.6200 1.0812 5.6112 5.6973 5.9347 6.2413
H 37 2.2901 1.4158 3.6252 3.8108 4.2144 4.6801
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.3414 0.0000
H 27 2.1355 0.7971 0.0000
H 28 2.1355 3.4641 4.2612 0.0000
H 29 1.3414 2.6670 3.4641 0.7971 0.0000
H 30 5.9770 5.9554 5.9993 6.9245 6.5537 0.0000
H 31 7.5613 8.0541 8.3586 7.6099 7.5753 3.2401
H 32 7.5613 7.5753 7.6099 8.3586 8.0541 1.6200
H 33 3.2380 4.5177 5.3074 1.2046 1.9203 8.0261
H 34 3.2380 1.9203 1.2046 5.3074 4.5177 6.8428
H 35 4.8246 4.8543 4.9605 5.8133 5.4143 1.1541
H 36 4.2754 4.1598 4.2084 5.5041 5.0179 1.7992
H 37 2.6458 2.1817 2.1817 4.4183 3.7415 3.8242
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.8060 0.0000
H 33 8.4201 9.4070 0.0000
H 34 9.4070 8.4201 6.2700 0.0000
H 35 3.6871 2.7467 6.9382 5.8838 0.0000
H 36 4.4691 3.4185 6.6724 5.0995 0.7971 0.0000
H 37 6.2701 5.4400 5.6200 3.1407 2.7806 2.0285
H 37
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H 37 0.0000
ATOMIC CHARGES
Cl 1 -0.0797113119
Cl 2 -0.0834930190
O 3 -0.3937553641
O 4 -0.3937553641
O 5 -0.4793395650
O 6 -0.4782563669
O 7 -0.2471564720
N 8 -0.3116517610
C 9 0.0191877070
C 10 0.0191877070
C 11 0.0566823912
C 12 0.0566823912
C 13 0.1396128599
C 14 0.0839147899
C 15 -0.0170850467
C 16 -0.0214783682
C 17 -0.0398445817
C 18 0.0425830715
C 19 0.1857499243
C 20 0.3427447731
H 21 0.0446404531
H 22 0.0446404531
H 23 0.0446404531
H 24 0.0446404531
H 25 0.1220962515
H 26 0.0569657893
H 27 0.0569657893
H 28 0.0569657893
H 29 0.0569657893
H 30 0.0654908127
H 31 0.0647789237
H 32 0.0633210122
H 33 0.2094505360
H 34 0.2094505360
H 35 0.0815022730
H 36 0.0815022730
H 37 0.2951640183
BOND ANGLES
34 3 11 HO O3 C3 119.998
3 11 26 O3 C3 HC 160.003
3 11 27 O3 C3 HC 80.006
11 3 34 C3 O3 HO 119.998
33 4 12 HO O3 C3 120.000
4 12 28 O3 C3 HC 79.996
4 12 29 O3 C3 HC 159.993
12 4 33 C3 O3 HO 120.000
19 5 13 C3 O3 Car 120.001
5 13 14 O3 Car Car 120.001
5 13 15 O3 Car Car 120.001
13 5 19 Car O3 C3 120.001
5 19 20 O3 C3 C2 120.001
5 19 35 O3 C3 HC 80.004
5 19 36 O3 C3 HC 160.002
37 6 20 HO O3 C2 119.998
20 6 37 C2 O3 HO 119.998
10 8 9 C3 N3 C3 119.999
8 9 11 N3 C3 C3 120.001
8 9 21 N3 C3 HC 160.009
8 9 22 N3 C3 HC 80.000
25 8 9 HC N3 C3 120.001
8 9 11 N3 C3 C3 120.001
8 9 21 N3 C3 HC 160.009
8 9 22 N3 C3 HC 80.000
9 8 10 C3 N3 C3 119.999
8 10 12 N3 C3 C3 119.999
8 10 23 N3 C3 HC 80.000
8 10 24 N3 C3 HC 160.002
25 8 10 HC N3 C3 120.001
8 10 12 N3 C3 C3 119.999
8 10 23 N3 C3 HC 80.000
8 10 24 N3 C3 HC 160.002
9 8 25 C3 N3 HC 120.001
10 8 25 C3 N3 HC 120.001
21 9 11 HC C3 C3 79.990
9 11 26 C3 C3 HC 79.996
9 11 27 C3 C3 HC 159.993
22 9 11 HC C3 C3 159.999
9 11 26 C3 C3 HC 79.996
9 11 27 C3 C3 HC 159.993
11 9 21 C3 C3 HC 79.990
22 9 21 HC C3 HC 80.009
11 9 22 C3 C3 HC 159.999
21 9 22 HC C3 HC 80.009
23 10 12 HC C3 C3 160.002
10 12 28 C3 C3 HC 160.003
10 12 29 C3 C3 HC 80.006
24 10 12 HC C3 C3 80.000
10 12 28 C3 C3 HC 160.003
10 12 29 C3 C3 HC 80.006
12 10 23 C3 C3 HC 160.002
24 10 23 HC C3 HC 80.002
12 10 24 C3 C3 HC 80.000
23 10 24 HC C3 HC 80.002
27 11 26 HC C3 HC 79.997
26 11 27 HC C3 HC 79.997
29 12 28 HC C3 HC 79.997
28 12 29 HC C3 HC 79.997
15 13 14 Car Car Car 119.999
13 14 16 Car Car Car 120.001
14 13 15 Car Car Car 119.999
13 15 17 Car Car Car 120.001
13 15 30 Car Car HC 120.002
30 15 17 HC Car Car 119.997
15 17 18 Car Car Car 120.001
15 17 32 Car Car HC 119.997
17 15 30 Car Car HC 119.997
31 16 18 HC Car Car 120.002
18 16 31 Car Car HC 120.002
32 17 18 HC Car Car 120.002
18 17 32 Car Car HC 120.002
35 19 20 HC C3 C2 159.996
36 19 20 HC C3 C2 79.997
20 19 35 C2 C3 HC 159.996
36 19 35 HC C3 HC 79.999
20 19 36 C2 C3 HC 79.997
35 19 36 HC C3 HC 79.999
TORSION ANGLES
34 3 11 9 179.974
34 3 11 26 0.026
34 3 11 27 0.026
33 4 12 10 179.974
33 4 12 28 0.026
33 4 12 29 0.026
19 5 13 14 179.974
19 5 13 15 0.026
13 5 19 20 179.974
13 5 19 35 0.026
13 5 19 36 0.026
37 6 20 7 0.026
37 6 20 19 179.974
10 8 9 11 179.974
10 8 9 21 0.026
10 8 9 22 0.026
25 8 9 11 0.026
25 8 9 21 179.974
25 8 9 22 179.974
9 8 10 12 179.974
9 8 10 23 0.026
9 8 10 24 0.026
25 8 10 12 0.026
25 8 10 23 179.974
25 8 10 24 179.974
8 9 11 3 179.974
8 9 11 26 0.026
8 9 11 27 0.026
21 9 11 3 0.026
21 9 11 26 179.974
21 9 11 27 179.974
22 9 11 3 0.026
22 9 11 26 179.974
22 9 11 27 179.974
8 10 12 4 179.974
8 10 12 28 0.026
8 10 12 29 0.026
23 10 12 4 0.026
23 10 12 28 179.974
23 10 12 29 179.974
24 10 12 4 0.026
24 10 12 28 179.974
24 10 12 29 179.974
5 13 14 1 0.026
5 13 14 16 179.974
15 13 14 1 179.974
15 13 14 16 0.026
5 13 15 17 179.974
5 13 15 30 0.026
14 13 15 17 0.026
14 13 15 30 179.974
1 14 16 18 179.974
1 14 16 31 0.026
13 14 16 18 0.026
13 14 16 31 179.974
13 15 17 18 0.026
13 15 17 32 179.974
30 15 17 18 179.974
30 15 17 32 0.026
14 16 18 2 179.974
14 16 18 17 0.026
31 16 18 2 0.026
31 16 18 17 179.974
15 17 18 2 179.974
15 17 18 16 0.026
32 17 18 2 0.026
32 17 18 16 179.974
5 19 20 6 179.974
5 19 20 7 0.026
35 19 20 6 0.026
35 19 20 7 179.974
36 19 20 6 0.026
36 19 20 7 179.974
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