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Diethyl 2,6-dibromoheptanedioate |
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ID: API-42654 CAS:868-68-8 Supplier:APIchem SMILES:BrC(CCCC(Br)C(=O)OCC)C(=O)OCC ChemMol.com FORMULA: C11H18Br2O4
MASS: 374.0662
EXACT MASS: 371.9571831
INTERATOMIC DISTANCES
Br 1 Br 2 O 3 O 4 O 5 O 6
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Br 1 0.0000
Br 2 3.4641 0.0000
O 3 2.0000 5.2915 0.0000
O 4 5.2915 2.0000 6.9283 0.0000
O 5 2.6457 5.0000 1.7321 6.2450 0.0000
O 6 5.0000 2.6457 6.2450 1.7321 5.1961 0.0000
C 7 2.0000 2.0000 3.4642 3.4641 3.0000 2.9999
C 8 3.0000 1.7320 4.3590 2.6458 3.6055 2.0000
C 9 1.7320 3.0000 2.6458 4.3590 2.0000 3.6055
C 10 3.6055 1.0000 5.1962 1.7321 4.5826 1.7320
C 11 1.0000 3.6055 1.7321 5.1962 1.7320 4.5826
C 12 1.7320 4.5826 1.0001 6.0828 1.0000 5.2915
C 13 4.5826 1.7320 6.0828 1.0001 5.2915 1.0000
C 14 6.2450 3.0000 7.8103 1.0000 7.0000 2.0000
C 15 3.0000 6.2450 1.0000 7.8103 2.0000 7.0000
C 16 3.6055 7.0000 1.7320 8.6603 3.0000 7.9372
C 17 7.0000 3.6055 8.6603 1.7320 7.9372 3.0000
H 18 1.4332 2.1944 3.1022 3.8918 2.9560 3.5888
H 19 2.1944 1.4332 3.8918 3.1022 3.5888 2.9560
H 20 3.5888 2.0295 4.8282 2.4060 3.8981 1.4332
H 21 2.9560 2.3451 4.0507 3.1513 3.1101 2.1944
H 22 2.3451 2.9560 3.1513 4.0507 2.1944 3.1101
H 23 2.0295 3.5888 2.4060 4.8282 1.4332 3.8981
H 24 4.2394 0.9341 5.9475 1.0829 5.4196 1.9294
H 25 0.9341 2.7879 2.5045 4.4803 2.5045 4.0771
H 26 2.9560 5.9980 1.0812 7.4597 1.4332 6.5507
H 27 3.5888 6.7558 1.5967 8.2506 2.1944 7.3455
H 28 6.7558 3.5888 8.2506 1.5967 7.3455 2.1944
H 29 5.9981 2.9561 7.4598 1.0812 6.5508 1.4333
H 30 4.0750 7.3996 2.1114 8.9864 3.0634 8.1612
H 31 4.0601 7.4969 2.2900 9.2024 3.6200 8.5255
H 32 3.1879 6.6344 1.5200 8.3675 3.0634 7.7564
H 33 6.6344 3.1879 8.3675 1.5200 7.7564 3.0634
H 34 7.4969 4.0601 9.2024 2.2900 8.5255 3.6200
H 35 7.3996 4.0750 8.9864 2.1114 8.1612 3.0634
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.7321 0.0000
C 10 1.7320 1.0000 2.6458 0.0000
C 11 1.7321 2.6458 1.0000 3.4641 0.0000
C 12 2.6458 3.4641 1.7320 4.3589 1.0000 0.0000
C 13 2.6457 1.7320 3.4641 1.0000 4.3589 5.1961
C 14 4.3589 3.4641 5.1962 2.6458 6.0828 6.9282
C 15 4.3590 5.1962 3.4641 6.0828 2.6458 1.7321
C 16 5.1962 6.0828 4.3589 6.9282 3.4641 2.6458
C 17 5.1961 4.3589 6.0828 3.4641 6.9282 7.8102
H 18 0.6200 1.5968 1.0812 2.1829 1.4155 2.4059
H 19 0.6199 1.0812 1.5968 1.4155 2.1829 3.1512
H 20 1.5967 0.6199 2.1829 1.0812 3.1512 3.8917
H 21 1.0812 0.6200 1.4155 1.5968 2.4059 3.1021
H 22 1.0812 1.4155 0.6200 2.4059 1.5968 2.1829
H 23 1.5968 2.1829 0.6199 3.1512 1.0812 1.4155
H 24 2.5044 1.8500 3.4601 0.8500 4.2216 5.1500
H 25 1.0829 2.0791 0.9341 2.7609 0.8500 1.8500
H 26 4.0507 4.8210 3.1021 5.7469 2.4059 1.4155
H 27 4.8282 5.6148 3.8917 6.5338 3.1512 2.1829
H 28 4.8281 3.8917 5.6148 3.1512 6.5338 7.3421
H 29 4.0507 3.1022 4.8211 2.4060 5.7470 6.5469
H 30 5.5323 6.3723 4.6402 7.2581 3.8121 2.9083
H 31 5.7415 6.6486 4.9339 7.4715 4.0130 3.2380
H 32 4.9156 5.8449 4.1517 6.6399 3.1995 2.5121
H 33 4.9155 4.1517 5.8449 3.1995 6.6399 7.5557
H 34 5.7414 4.9339 6.6486 4.0130 7.4715 8.3704
H 35 5.5322 4.6402 6.3723 3.8121 7.2581 8.1043
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 6.9282 8.6603 0.0000
C 16 7.8102 9.5394 1.0000 0.0000
C 17 2.6458 1.0000 9.5394 10.3923 0.0000
H 18 3.1512 4.8282 4.0507 4.8210 5.6148 0.0000
H 19 2.4059 4.0507 4.8282 5.6148 4.8210 0.7971
H 20 1.4155 3.1022 5.6148 6.5338 4.0507 2.2063
H 21 2.1829 3.8918 4.8210 5.7469 4.8282 1.6887
H 22 3.1021 4.8210 3.8918 4.8282 5.7469 1.4514
H 23 3.8917 5.6148 3.1022 4.0507 6.5338 1.6887
H 24 0.9341 2.0791 6.8609 7.6761 2.7609 2.8671
H 25 3.7111 5.4058 3.4601 4.2216 6.2067 0.5995
H 26 6.5468 8.2753 0.6200 1.5968 9.1796 3.8189
H 27 7.3421 9.0712 0.6199 1.0812 9.9726 4.5664
H 28 2.1829 0.6199 9.0712 9.9726 1.0812 5.3282
H 29 1.4156 0.6199 8.2754 9.1797 1.5967 4.5665
H 30 8.1043 9.8364 1.1766 0.6200 10.7158 5.2069
H 31 8.3704 10.0957 1.6199 0.6200 10.9336 5.3370
H 32 7.5557 9.2744 1.1766 0.6200 10.0966 4.4880
H 33 2.5121 1.1766 9.2744 10.0966 0.6200 5.2851
H 34 3.2380 1.6199 10.0957 10.9336 0.6200 6.1338
H 35 2.9083 1.1766 9.8364 10.7158 0.6200 5.9908
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6887 0.0000
H 21 1.4514 0.7971 0.0000
H 22 1.6887 1.7320 0.9349 0.0000
H 23 2.2063 2.5291 1.7320 0.7971 0.0000
H 24 2.0702 1.8462 2.4418 3.2523 3.9866 0.0000
H 25 1.3954 2.6589 2.0252 1.4963 1.4254 3.4641
H 26 4.5664 5.1961 4.3990 3.4641 2.6670 6.5510
H 27 5.3282 5.9932 5.1961 4.2612 3.4641 7.3317
H 28 4.5664 3.4641 4.2612 5.1961 5.9932 2.6589
H 29 3.8190 2.6671 3.4642 4.3991 5.1962 2.0252
H 30 5.9908 6.7849 5.9896 5.0577 4.2642 8.0321
H 31 6.1338 7.1146 6.3322 5.4201 4.6496 8.2020
H 32 5.2851 6.3338 5.5630 4.6702 3.9245 7.3552
H 33 4.4880 3.9245 4.6702 5.5630 6.3338 2.4206
H 34 5.3370 4.6496 5.4201 6.3322 7.1146 3.2669
H 35 5.2069 4.2642 5.0577 5.9896 6.7849 3.1866
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.2523 0.0000
H 27 3.9866 0.7971 0.0000
H 28 5.8933 8.6602 9.4573 0.0000
H 29 5.1226 7.8632 8.6603 0.7970 0.0000
H 30 4.6116 1.6344 0.8924 10.2442 9.4480 0.0000
H 31 4.7385 2.2128 1.6309 10.5403 9.7497 0.8768
H 32 3.8918 1.7880 1.5200 9.7329 8.9465 1.2399
H 33 5.8832 8.9464 9.7329 1.5200 1.7879 10.4476
H 34 6.7300 9.7496 10.5403 1.6309 2.2127 11.2711
H 35 6.5729 9.4479 10.2442 0.8924 1.6343 11.0123
H 31 H 32 H 33 H 34 H 35
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H 31 0.0000
H 32 0.8768 0.0000
H 33 10.6216 9.7723 0.0000
H 34 11.4661 10.6216 0.8768 0.0000
H 35 11.2711 10.4476 1.2399 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0761838676
Br 2 -0.0761838676
O 3 -0.4641436774
O 4 -0.4641436774
O 5 -0.2495979439
O 6 -0.2495979439
C 7 -0.0500289316
C 8 -0.0302357163
C 9 -0.0302357163
C 10 0.1116629393
C 11 0.1116629393
C 12 0.3207673059
C 13 0.3207673059
C 14 0.0896829659
C 15 0.0896829659
C 16 -0.0305879768
C 17 -0.0305879768
H 18 0.0266182366
H 19 0.0266182366
H 20 0.0281133212
H 21 0.0281133212
H 22 0.0281133212
H 23 0.0281133212
H 24 0.0532326936
H 25 0.0532326936
H 26 0.0694459902
H 27 0.0694459902
H 28 0.0694459902
H 29 0.0694459902
H 30 0.0262269613
H 31 0.0262269613
H 32 0.0262269613
H 33 0.0262269613
H 34 0.0262269613
H 35 0.0262269613
BOND ANGLES
15 3 12 C3 O3 C2 120.001
12 3 15 C2 O3 C3 120.001
3 15 16 O3 C3 C3 119.999
3 15 26 O3 C3 HC 79.993
3 15 27 O3 C3 HC 160.002
14 4 13 C3 O3 C2 120.001
13 4 14 C2 O3 C3 120.001
4 14 17 O3 C3 C3 119.999
4 14 28 O3 C3 HC 160.002
4 14 29 O3 C3 HC 80.000
9 7 8 C3 C3 C3 120.001
7 8 10 C3 C3 C3 119.999
7 8 20 C3 C3 HC 160.002
7 8 21 C3 C3 HC 79.993
18 7 8 HC C3 C3 160.009
7 8 10 C3 C3 C3 119.999
7 8 20 C3 C3 HC 160.002
7 8 21 C3 C3 HC 79.993
19 7 8 HC C3 C3 80.000
7 8 10 C3 C3 C3 119.999
7 8 20 C3 C3 HC 160.002
7 8 21 C3 C3 HC 79.993
8 7 9 C3 C3 C3 120.001
7 9 11 C3 C3 C3 120.001
7 9 22 C3 C3 HC 79.990
7 9 23 C3 C3 HC 159.999
18 7 9 HC C3 C3 79.990
7 9 11 C3 C3 C3 120.001
7 9 22 C3 C3 HC 79.990
7 9 23 C3 C3 HC 159.999
19 7 9 HC C3 C3 159.999
7 9 11 C3 C3 C3 120.001
7 9 22 C3 C3 HC 79.990
7 9 23 C3 C3 HC 159.999
8 7 18 C3 C3 HC 160.009
9 7 18 C3 C3 HC 79.990
19 7 18 HC C3 HC 80.009
8 7 19 C3 C3 HC 80.000
9 7 19 C3 C3 HC 159.999
18 7 19 HC C3 HC 80.009
20 8 10 HC C3 C3 80.000
8 10 13 C3 C3 C2 119.999
8 10 24 C3 C3 HC 179.974
21 8 10 HC C3 C3 160.009
8 10 13 C3 C3 C2 119.999
8 10 24 C3 C3 HC 179.974
10 8 20 C3 C3 HC 80.000
21 8 20 HC C3 HC 80.009
10 8 21 C3 C3 HC 160.009
20 8 21 HC C3 HC 80.009
22 9 11 HC C3 C3 160.009
9 11 12 C3 C3 C2 119.999
9 11 25 C3 C3 HC 60.001
23 9 11 HC C3 C3 80.000
9 11 12 C3 C3 C2 119.999
9 11 25 C3 C3 HC 60.001
11 9 22 C3 C3 HC 160.009
23 9 22 HC C3 HC 80.009
11 9 23 C3 C3 HC 80.000
22 9 23 HC C3 HC 80.009
24 10 13 HC C3 C2 60.001
13 10 24 C2 C3 HC 60.001
25 11 12 HC C3 C2 179.974
12 11 25 C2 C3 HC 179.974
28 14 17 HC C3 C3 80.000
14 17 33 C3 C3 HC 89.999
14 17 34 C3 C3 HC 179.974
14 17 35 C3 C3 HC 90.001
29 14 17 HC C3 C3 160.002
14 17 33 C3 C3 HC 89.999
14 17 34 C3 C3 HC 179.974
14 17 35 C3 C3 HC 90.001
17 14 28 C3 C3 HC 80.000
29 14 28 HC C3 HC 80.002
17 14 29 C3 C3 HC 160.002
28 14 29 HC C3 HC 80.002
26 15 16 HC C3 C3 160.009
15 16 30 C3 C3 HC 90.001
15 16 31 C3 C3 HC 179.974
15 16 32 C3 C3 HC 89.999
27 15 16 HC C3 C3 80.000
15 16 30 C3 C3 HC 90.001
15 16 31 C3 C3 HC 179.974
15 16 32 C3 C3 HC 89.999
16 15 26 C3 C3 HC 160.009
27 15 26 HC C3 HC 80.009
16 15 27 C3 C3 HC 80.000
26 15 27 HC C3 HC 80.009
31 16 30 HC C3 HC 90.000
32 16 30 HC C3 HC 179.974
30 16 31 HC C3 HC 90.000
32 16 31 HC C3 HC 90.000
30 16 32 HC C3 HC 179.974
31 16 32 HC C3 HC 90.000
34 17 33 HC C3 HC 90.000
35 17 33 HC C3 HC 179.974
33 17 34 HC C3 HC 90.000
35 17 34 HC C3 HC 90.000
33 17 35 HC C3 HC 179.974
34 17 35 HC C3 HC 90.000
TORSION ANGLES
15 3 12 5 0.026
15 3 12 11 179.974
12 3 15 16 179.974
12 3 15 26 0.026
12 3 15 27 0.026
14 4 13 6 0.026
14 4 13 10 179.974
13 4 14 17 179.974
13 4 14 28 0.026
13 4 14 29 0.026
9 7 8 10 179.974
9 7 8 20 0.026
9 7 8 21 0.026
18 7 8 10 0.026
18 7 8 20 179.974
18 7 8 21 179.974
19 7 8 10 0.026
19 7 8 20 179.974
19 7 8 21 179.974
8 7 9 11 179.974
8 7 9 22 0.026
8 7 9 23 0.026
18 7 9 11 0.026
18 7 9 22 179.974
18 7 9 23 179.974
19 7 9 11 0.026
19 7 9 22 179.974
19 7 9 23 179.974
7 8 10 2 0.026
7 8 10 13 179.974
7 8 10 24 179.974
20 8 10 2 179.974
20 8 10 13 0.026
20 8 10 24 0.026
21 8 10 2 179.974
21 8 10 13 0.026
21 8 10 24 0.026
7 9 11 1 0.026
7 9 11 12 179.974
7 9 11 25 0.026
22 9 11 1 179.974
22 9 11 12 0.026
22 9 11 25 179.974
23 9 11 1 179.974
23 9 11 12 0.026
23 9 11 25 179.974
2 10 13 4 0.026
2 10 13 6 179.974
8 10 13 4 179.974
8 10 13 6 0.026
24 10 13 4 0.026
24 10 13 6 179.974
1 11 12 3 0.026
1 11 12 5 179.974
9 11 12 3 179.974
9 11 12 5 0.026
25 11 12 3 0.026
25 11 12 5 179.974
4 14 17 33 0.026
4 14 17 34 0.026
4 14 17 35 179.974
28 14 17 33 179.974
28 14 17 34 179.974
28 14 17 35 0.026
29 14 17 33 179.974
29 14 17 34 179.974
29 14 17 35 0.026
3 15 16 30 179.974
3 15 16 31 0.026
3 15 16 32 0.026
26 15 16 30 0.026
26 15 16 31 179.974
26 15 16 32 179.974
27 15 16 30 0.026
27 15 16 31 179.974
27 15 16 32 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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