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DL-Benzylsuccinic acid |
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ID: API-42759 CAS:884-33-3 Supplier:APIchem SMILES:OC(=O)C(Cc1ccccc1)CC(=O)O ChemMol.com FORMULA: C11H12O4
MASS: 208.2106
EXACT MASS: 208.0735589
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
O 3 2.6457 4.0000 0.0000
O 4 1.0000 2.6458 1.7320 0.0000
C 5 1.7321 1.7320 2.6458 2.0000 0.0000
C 6 2.6458 2.0000 3.4641 3.0000 1.0000 0.0000
C 7 2.0000 2.6458 1.7320 1.7320 1.0001 1.7321
C 8 3.4641 3.0000 3.6055 3.6056 1.7320 1.0000
C 9 1.0001 1.0000 3.0000 1.7321 1.0000 1.7320
C 10 4.3589 3.6055 4.5826 4.5826 2.6457 1.7320
C 11 3.6056 3.6055 3.0000 3.4641 2.0000 1.7320
C 12 1.7320 3.0000 1.0000 1.0000 1.7321 2.6458
C 13 5.1962 4.5826 5.0000 5.2915 3.4641 2.6457
C 14 4.5826 4.5826 3.6056 4.3589 3.0000 2.6457
C 15 5.2915 5.0000 4.5826 5.1962 3.6055 3.0000
H 16 2.5045 2.5045 2.6216 2.5343 0.8500 0.9341
H 17 2.4059 1.4332 3.7220 2.9561 1.0812 0.6200
H 18 3.1513 2.1944 4.0761 3.5889 1.5968 0.6200
H 19 2.5068 2.8113 2.1828 2.3450 1.0812 1.4156
H 20 2.5068 3.2657 1.4155 2.0295 1.5968 2.1829
H 21 4.4726 3.4849 5.0104 4.8212 2.8291 1.8396
H 22 3.2069 3.4849 2.3800 2.9435 1.7733 1.8397
H 23 5.7415 5.0104 5.6199 5.8808 4.0130 3.1407
H 24 4.8212 5.0104 3.4849 4.4726 3.3533 3.1408
H 25 5.8809 5.6200 5.0104 5.7415 4.2100 3.6200
H 26 0.6200 1.8397 3.1407 1.4158 2.2901 3.1408
H 27 2.8292 4.3434 0.6201 1.8397 3.1409 4.0131
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.7321 2.6457 0.0000
C 10 3.0000 1.0000 3.4641 0.0000
C 11 1.7321 1.0000 3.0000 1.7320 0.0000
C 12 1.0000 3.0000 2.0000 4.0000 2.6458 0.0000
C 13 3.6056 1.7320 4.3589 1.0000 2.0000 4.5826
C 14 2.6458 1.7320 4.0000 2.0000 1.0000 3.4641
C 15 3.4641 2.0000 4.5826 1.7320 1.7320 4.3589
H 16 0.9341 1.0828 1.8500 2.0790 1.1500 1.9294
H 17 2.0295 1.5967 1.4155 2.1829 2.3451 2.8113
H 18 2.3452 1.0812 2.1829 1.4155 2.0295 3.2657
H 19 0.6199 1.4333 2.0295 2.4267 1.1267 1.5967
H 20 0.6199 2.1944 2.3451 3.1671 1.6279 1.0812
H 21 3.3533 1.4157 3.5191 0.6200 2.2900 4.3433
H 22 1.2347 1.4158 2.7431 2.2901 0.6201 2.0699
H 23 4.2100 2.2900 4.8707 1.4158 2.6199 5.1927
H 24 2.8292 2.2901 4.3433 2.6200 1.4158 3.5191
H 25 4.0131 2.6200 5.1927 2.2901 2.2901 4.8708
H 26 2.6200 4.0131 1.4158 4.8708 4.2101 2.2901
H 27 2.2901 4.2101 3.3533 5.1928 3.6201 1.4158
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 1.0000 1.0000 0.0000
H 16 2.7609 2.1500 2.7879 0.0000
H 17 3.1512 3.2657 3.5889 1.4254 0.0000
H 18 2.4059 2.8113 2.9561 1.4963 0.7971 0.0000
H 19 2.9899 2.0784 2.8556 0.4840 1.8727 1.9786
H 20 3.6167 2.3875 3.3039 1.2708 2.5702 2.7657
H 21 1.4158 2.6199 2.2900 2.4194 2.1355 1.3413
H 22 2.6200 1.4158 2.2901 0.9970 2.3980 2.2860
H 23 0.6200 2.2900 1.4157 3.3466 3.5955 2.8161
H 24 2.2901 0.6201 1.4158 2.5179 3.7574 3.3700
H 25 1.4158 1.4158 0.6200 3.3827 4.2079 3.5650
H 26 5.7415 5.1927 5.8809 3.0937 2.8161 3.5956
H 27 5.6200 4.2101 5.1928 3.2038 4.2219 4.6306
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7970 0.0000
H 21 2.8284 3.6051 0.0000
H 22 0.7185 1.0202 2.8059 0.0000
H 23 3.5974 4.2354 1.6200 3.2400 0.0000
H 24 2.3361 2.4458 3.2400 1.6200 2.8059 0.0000
H 25 3.4162 3.7988 2.8059 2.8059 1.6199 1.6200
H 26 3.1205 3.1205 4.9340 3.8242 6.2700 5.4400
H 27 2.7806 2.0285 5.6083 3.0000 6.2400 4.0601
H 25 H 26 H 27
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H 25 0.0000
H 26 6.4759 0.0000
H 27 5.6084 3.2380 0.0000
ATOMIC CHARGES
O 1 -0.4804031842
O 2 -0.2506816696
O 3 -0.4805951813
O 4 -0.2509968457
C 5 0.0702287070
C 6 -0.0142359937
C 7 0.0579434978
C 8 -0.0465655998
C 9 0.3086610564
C 10 -0.0585514131
C 11 -0.0585514131
C 12 0.3054997244
C 13 -0.0615011009
C 14 -0.0615011009
C 15 -0.0617417048
H 16 0.0421804983
H 17 0.0321173611
H 18 0.0321173611
H 19 0.0385578725
H 20 0.0385578725
H 21 0.0620290261
H 22 0.0620290261
H 23 0.0617664469
H 24 0.0617664469
H 25 0.0617583555
H 26 0.2950605529
H 27 0.2950514015
BOND ANGLES
26 1 9 HO O3 C2 119.998
9 1 26 C2 O3 HO 119.998
27 3 12 HO O3 C2 120.002
12 3 27 C2 O3 HO 120.002
7 5 6 C3 C3 C3 120.001
5 6 8 C3 C3 Car 120.001
5 6 17 C3 C3 HC 79.995
5 6 18 C3 C3 HC 160.002
9 5 6 C2 C3 C3 120.001
5 6 8 C3 C3 Car 120.001
5 6 17 C3 C3 HC 79.995
5 6 18 C3 C3 HC 160.002
16 5 6 HC C3 C3 59.999
5 6 8 C3 C3 Car 120.001
5 6 17 C3 C3 HC 79.995
5 6 18 C3 C3 HC 160.002
6 5 7 C3 C3 C3 120.001
5 7 12 C3 C3 C2 120.001
5 7 19 C3 C3 HC 79.997
5 7 20 C3 C3 HC 159.999
9 5 7 C2 C3 C3 119.998
5 7 12 C3 C3 C2 120.001
5 7 19 C3 C3 HC 79.997
5 7 20 C3 C3 HC 159.999
16 5 7 HC C3 C3 60.002
5 7 12 C3 C3 C2 120.001
5 7 19 C3 C3 HC 79.997
5 7 20 C3 C3 HC 159.999
6 5 9 C3 C3 C2 120.001
7 5 9 C3 C3 C2 119.998
16 5 9 HC C3 C2 179.974
6 5 16 C3 C3 HC 59.999
7 5 16 C3 C3 HC 60.002
9 5 16 C2 C3 HC 179.974
17 6 8 HC C3 Car 160.004
6 8 10 C3 Car Car 120.001
6 8 11 C3 Car Car 120.001
18 6 8 HC C3 Car 79.997
6 8 10 C3 Car Car 120.001
6 8 11 C3 Car Car 120.001
8 6 17 Car C3 HC 160.004
18 6 17 HC C3 HC 80.007
8 6 18 Car C3 HC 79.997
17 6 18 HC C3 HC 80.007
19 7 12 HC C3 C2 160.002
20 7 12 HC C3 C2 80.000
12 7 19 C2 C3 HC 160.002
20 7 19 HC C3 HC 80.002
12 7 20 C2 C3 HC 80.000
19 7 20 HC C3 HC 80.002
11 8 10 Car Car Car 119.999
8 10 13 Car Car Car 120.001
8 10 21 Car Car HC 119.998
10 8 11 Car Car Car 119.999
8 11 14 Car Car Car 120.001
8 11 22 Car Car HC 120.002
21 10 13 HC Car Car 120.002
10 13 15 Car Car Car 120.001
10 13 23 Car Car HC 120.002
13 10 21 Car Car HC 120.002
22 11 14 HC Car Car 119.997
11 14 15 Car Car Car 120.001
11 14 24 Car Car HC 119.997
14 11 22 Car Car HC 119.997
23 13 15 HC Car Car 119.998
13 15 25 Car Car HC 120.001
15 13 23 Car Car HC 119.998
24 14 15 HC Car Car 120.002
14 15 25 Car Car HC 120.001
15 14 24 Car Car HC 120.002
TORSION ANGLES
26 1 9 2 0.026
26 1 9 5 179.974
27 3 12 4 0.026
27 3 12 7 179.974
7 5 6 8 0.026
7 5 6 17 179.974
7 5 6 18 179.974
9 5 6 8 179.974
9 5 6 17 0.026
9 5 6 18 0.026
16 5 6 8 0.026
16 5 6 17 179.974
16 5 6 18 179.974
6 5 7 12 179.974
6 5 7 19 0.026
6 5 7 20 0.026
9 5 7 12 0.026
9 5 7 19 179.974
9 5 7 20 179.974
16 5 7 12 179.974
16 5 7 19 0.026
16 5 7 20 0.026
6 5 9 1 179.974
6 5 9 2 0.026
7 5 9 1 0.026
7 5 9 2 179.974
16 5 9 1 180.000
16 5 9 2 180.000
5 6 8 10 179.974
5 6 8 11 0.026
17 6 8 10 0.026
17 6 8 11 179.974
18 6 8 10 0.026
18 6 8 11 179.974
5 7 12 3 179.974
5 7 12 4 0.026
19 7 12 3 0.026
19 7 12 4 179.974
20 7 12 3 0.026
20 7 12 4 179.974
6 8 10 13 179.974
6 8 10 21 0.026
11 8 10 13 0.026
11 8 10 21 179.974
6 8 11 14 179.974
6 8 11 22 0.026
10 8 11 14 0.026
10 8 11 22 179.974
8 10 13 15 0.026
8 10 13 23 179.974
21 10 13 15 179.974
21 10 13 23 0.026
8 11 14 15 0.026
8 11 14 24 179.974
22 11 14 15 179.974
22 11 14 24 0.026
10 13 15 14 0.026
10 13 15 25 179.974
23 13 15 14 179.974
23 13 15 25 0.026
11 14 15 13 0.026
11 14 15 25 179.974
24 14 15 13 179.974
24 14 15 25 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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