|
4,4'-Bis(2,3-epoxypropoxy)biphenyl |
|
|
|
ID: API-45792 CAS:2461-46-3 Supplier:APIchem SMILES:O1C(C1)COc1ccc(c2ccc(OCC3OC3)cc2)cc1 ChemMol.com FORMULA: C18H18O4
MASS: 298.3331
EXACT MASS: 298.1205091
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 11.8592 0.0000
O 3 2.3941 9.4651 0.0000
O 4 9.3731 2.7320 7.0000 0.0000
C 5 1.0000 11.0929 1.7320 8.5440 0.0000
C 6 10.9356 1.0000 8.5440 1.7320 10.1489 0.0000
C 7 1.0000 12.0459 2.7320 9.4651 1.0000 11.0929
C 8 11.7548 1.0000 9.3731 2.3941 10.9356 1.0000
C 9 1.9318 10.1153 1.0000 7.5498 1.0000 9.1651
C 10 9.9426 1.9318 7.5498 1.0000 9.1651 1.0000
C 11 8.3740 3.6326 6.0000 1.0000 7.5498 2.6457
C 12 3.3858 8.4768 1.0000 6.0000 2.6457 7.5498
C 13 5.3785 6.5109 3.0000 4.0000 4.5826 5.5678
C 14 6.3765 5.5371 4.0000 3.0000 5.5678 4.5826
C 15 4.0576 7.8819 1.7320 5.5678 3.4641 7.0000
C 16 7.8819 4.4641 5.5678 1.7320 7.0000 3.4641
C 17 3.8982 8.1765 1.7320 5.5678 3.0000 7.2111
C 18 7.9619 3.8982 5.5678 1.7320 7.2111 3.0000
C 19 5.0195 6.8842 2.6457 4.5826 4.3589 6.0000
C 20 6.8842 5.3535 4.5826 2.6457 6.0000 4.3589
C 21 4.8916 7.2197 2.6457 4.5826 4.0000 6.2450
C 22 6.9757 4.8916 4.5826 2.6457 6.2450 4.0000
H 23 1.1324 10.7391 1.2808 8.2801 0.8500 9.8223
H 24 10.8421 1.1324 8.4501 2.1176 10.1077 0.8500
H 25 12.3584 1.2648 9.9799 2.9878 11.5315 1.5968
H 26 11.5210 1.5967 9.1566 2.1649 10.6738 1.2648
H 27 1.5968 11.9874 2.9047 9.3591 1.2649 11.0195
H 28 1.2648 12.6651 3.3214 10.0849 1.5968 11.7127
H 29 2.5500 9.5997 1.0813 7.0009 1.5967 8.6390
H 30 2.0797 10.3709 1.5968 7.7497 1.0812 9.4041
H 31 9.3950 2.4655 7.0009 1.0812 8.6390 1.5967
H 32 10.1425 1.7618 7.7497 1.5968 9.4041 1.0812
H 33 3.9717 8.1761 1.8396 5.9770 3.5191 7.3297
H 34 8.2415 4.5069 5.9770 1.8397 7.3297 3.5192
H 35 3.7041 8.6322 1.8397 5.9770 2.7431 7.6540
H 36 8.3652 3.5562 5.9770 1.8396 7.6540 2.7431
H 37 5.4699 6.5561 3.1407 4.4186 4.8707 5.7153
H 38 6.6375 5.8701 4.4187 3.1408 5.7153 4.8708
H 39 5.2789 7.1168 3.1408 4.4187 4.3433 6.1257
H 40 6.7904 5.1761 4.4186 3.1407 6.1257 4.3433
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 11.8592 0.0000
C 9 1.9318 9.9426 0.0000
C 10 10.1153 1.9318 8.1853 0.0000
C 11 8.4768 3.3858 6.5574 1.7320 0.0000
C 12 3.6326 8.3740 1.7320 6.5574 5.0000 0.0000
C 13 5.5371 6.3765 3.6055 4.5826 3.0000 2.0000
C 14 6.5109 5.3785 4.5826 3.6055 2.0000 3.0000
C 15 4.4641 7.8819 2.6457 6.0000 4.5826 1.0000
C 16 7.8819 4.0576 6.0000 2.6457 1.0000 4.5826
C 17 3.8982 7.9619 2.0000 6.2450 4.5826 1.0000
C 18 8.1765 3.8982 6.2450 2.0000 1.0000 4.5826
C 19 5.3535 6.8842 3.4641 5.0000 3.6055 1.7320
C 20 6.8842 5.0195 5.0000 3.4641 1.7320 3.6055
C 21 4.8916 6.9757 3.0000 5.2915 3.6055 1.7320
C 22 7.2197 4.8916 5.2915 3.0000 1.7320 3.6055
H 23 1.7101 10.6539 1.1324 8.8271 7.2801 2.2804
H 24 11.0751 1.7101 9.1436 1.1324 2.8363 7.4729
H 25 12.4490 0.6200 10.5368 2.5501 3.9850 8.9803
H 26 11.5772 0.6200 9.6758 1.9768 3.1614 8.1569
H 27 0.6201 11.7502 1.9769 10.0560 8.3836 3.7074
H 28 0.6200 12.4790 2.5501 10.7347 9.0968 4.2409
H 29 2.4655 9.3950 0.6200 7.6679 6.0148 1.4156
H 30 1.7618 10.1425 0.6200 8.4393 6.7707 2.1829
H 31 9.5997 2.5500 7.6679 0.6200 1.4155 6.0148
H 32 10.3709 2.0797 8.4393 0.6200 2.1829 6.7707
H 33 4.5069 8.2415 2.8291 6.3328 5.0104 1.4157
H 34 8.1761 3.9717 6.3328 2.8292 1.4158 5.0104
H 35 3.5562 8.3652 1.7733 6.7056 5.0104 1.4158
H 36 8.6321 3.7041 6.7055 1.7732 1.4157 5.0104
H 37 5.8701 6.6375 4.0130 4.7206 3.4849 2.2900
H 38 6.5561 5.4699 4.7206 4.0130 2.2901 3.4849
H 39 5.1761 6.7905 3.3533 5.2100 3.4849 2.2901
H 40 7.1167 5.2788 5.2100 3.3533 2.2900 3.4849
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.7320 2.6457 0.0000
C 16 2.6457 1.7320 4.3589 0.0000
C 17 1.7320 2.6457 1.7320 4.0000 0.0000
C 18 2.6457 1.7320 4.0000 1.7320 4.3589 0.0000
C 19 1.0000 1.7320 1.0000 3.4641 2.0000 3.0000
C 20 1.7320 1.0000 3.4641 1.0000 3.0000 2.0000
C 21 1.0000 1.7320 2.0000 3.0000 1.0000 3.4641
C 22 1.7320 1.0000 3.0000 2.0000 3.4641 1.0000
H 23 4.2802 5.2802 2.9255 6.8295 2.8987 6.8409
H 24 5.5430 4.6005 6.8295 3.7744 7.2447 2.8987
H 25 6.9814 5.9822 8.4984 4.6156 8.5508 4.5177
H 26 6.1578 5.1585 7.7302 3.7113 7.6815 3.8110
H 27 5.5101 6.4552 4.6124 7.7302 3.8110 8.1551
H 28 6.1556 7.1305 5.0512 8.4984 4.5177 8.7936
H 29 3.1102 4.0630 2.4059 5.4216 1.4332 5.7557
H 30 3.8982 4.8385 3.1512 6.1381 2.1944 6.5415
H 31 4.0630 3.1102 5.4215 2.4059 5.7556 1.4332
H 32 4.8385 3.8982 6.1381 3.1512 6.5415 2.1944
H 33 2.2900 3.1407 0.6200 4.8707 2.2900 4.3433
H 34 3.1408 2.2901 4.8708 0.6201 4.3433 2.2901
H 35 2.2901 3.1408 2.2901 4.3433 0.6201 4.8708
H 36 3.1407 2.2900 4.3433 2.2900 4.8707 0.6200
H 37 1.4157 1.8396 1.4158 3.5191 2.6199 2.7431
H 38 1.8397 1.4158 3.5192 1.4158 2.7431 2.6200
H 39 1.4158 1.8397 2.6200 2.7431 1.4158 3.5192
H 40 1.8396 1.4157 2.7431 2.6199 3.5191 1.4158
C 19 C 20 C 21 C 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.6457 0.0000
C 21 1.7320 2.0000 0.0000
C 22 2.0000 1.7320 2.6457 0.0000
H 23 3.8882 5.8380 3.8681 5.8514 0.0000
H 24 5.8380 4.5614 6.3187 3.8681 9.7156 0.0000
H 25 7.5013 5.5908 7.5607 5.5102 11.2607 2.2180
H 26 6.7415 4.6991 6.6856 4.7783 10.4354 2.0947
H 27 5.4390 6.7415 4.7783 7.2248 2.0947 11.0493
H 28 5.9554 7.5013 5.5102 7.8341 2.2180 11.6919
H 29 3.1022 4.4225 2.4267 4.8263 1.7100 8.6512
H 30 3.8917 5.1441 3.1671 5.6193 1.5816 9.4340
H 31 4.4225 3.1021 4.8262 2.4267 8.2740 1.4925
H 32 5.1441 3.8917 5.6193 3.1671 9.0170 0.7045
H 33 1.4158 4.0130 2.6199 3.3533 2.8631 7.0957
H 34 4.0130 1.4158 3.3533 2.6200 7.2189 3.9559
H 35 2.6200 3.3533 1.4158 4.0130 2.8187 7.7341
H 36 3.3533 2.6199 4.0130 1.4158 7.2363 2.4863
H 37 0.6200 2.8291 2.2900 1.7732 4.3387 5.4774
H 38 2.8292 0.6201 1.7733 2.2901 5.6361 5.1260
H 39 2.2901 1.7733 0.6201 2.8292 4.3096 6.2824
H 40 1.7732 2.2900 2.8291 0.6200 5.6584 4.0999
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.9498 0.0000
H 27 12.3297 11.4399 0.0000
H 28 13.0685 12.1956 0.9499 0.0000
H 29 9.9838 9.1122 2.4001 3.0847 0.0000
H 30 10.7255 9.8427 1.6168 2.3689 0.7971 0.0000
H 31 3.1671 2.5843 9.5630 10.2177 7.1668 7.9469
H 32 2.6638 2.2930 10.3452 10.9878 7.9469 8.7301
H 33 8.8608 8.1270 4.7345 5.0631 2.7169 3.3946
H 34 4.4856 3.5482 7.9827 8.7869 5.7366 6.4181
H 35 8.9423 8.0519 3.3882 4.1672 1.1541 1.7992
H 36 4.3210 3.7155 8.6405 9.2455 6.2417 7.0341
H 37 7.2574 6.5475 5.9895 6.4622 3.6870 4.4690
H 38 6.0204 5.1038 6.3674 7.1669 4.1202 4.7983
H 39 7.3566 6.4540 4.9939 5.7870 2.7467 3.4185
H 40 5.8987 5.2215 7.1749 7.7224 4.7986 5.5955
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 5.7366 6.4181 0.0000
H 34 2.7169 3.3947 5.4053 0.0000
H 35 6.2417 7.0341 2.8059 4.6200 0.0000
H 36 1.1541 1.7992 4.6200 2.8059 5.4053 0.0000
H 37 4.1202 4.7983 1.6200 4.1077 3.2400 3.0000
H 38 3.6870 4.4691 4.1077 1.6200 3.0000 3.2400
H 39 4.7986 5.5955 3.2400 3.0000 1.6200 4.1077
H 40 2.7467 3.4185 3.0000 3.2400 4.1077 1.6200
H 37 H 38 H 39 H 40
--------------------------------------------
H 37 0.0000
H 38 3.1269 0.0000
H 39 2.8059 1.3800 0.0000
H 40 1.3800 2.8059 3.1269 0.0000
ATOMIC CHARGES
O 1 -0.3682507405
O 2 -0.3682507405
O 3 -0.4893196439
O 4 -0.4893196439
C 5 0.1158519986
C 6 0.1158519986
C 7 0.0776460275
C 8 0.0776460275
C 9 0.1178117749
C 10 0.1178117749
C 11 0.1206625918
C 12 0.1206625918
C 13 -0.0176565136
C 14 -0.0176565136
C 15 -0.0193646898
C 16 -0.0193646898
C 17 -0.0193646898
C 18 -0.0193646898
C 19 -0.0505769883
C 20 -0.0505769883
C 21 -0.0505769883
C 22 -0.0505769883
H 23 0.0653093307
H 24 0.0653093307
H 25 0.0586817611
H 26 0.0586817611
H 27 0.0586817611
H 28 0.0586817611
H 29 0.0723394534
H 30 0.0723394534
H 31 0.0723394534
H 32 0.0723394534
H 33 0.0654184453
H 34 0.0654184453
H 35 0.0654184453
H 36 0.0654184453
H 37 0.0624746056
H 38 0.0624746056
H 39 0.0624746056
H 40 0.0624746056
BOND ANGLES
7 1 5 C3 O3 C3 59.999
1 5 7 O3 C3 C3 60.001
1 5 9 O3 C3 C3 149.999
1 5 23 O3 C3 HC 75.000
5 1 7 C3 O3 C3 59.999
1 7 27 O3 C3 HC 160.007
1 7 28 O3 C3 HC 100.003
8 2 6 C3 O3 C3 59.999
2 6 8 O3 C3 C3 60.001
2 6 10 O3 C3 C3 149.999
2 6 24 O3 C3 HC 75.000
6 2 8 C3 O3 C3 59.999
2 8 25 O3 C3 HC 100.003
2 8 26 O3 C3 HC 160.004
12 3 9 Car O3 C3 120.001
3 9 29 O3 C3 HC 80.004
3 9 30 O3 C3 HC 160.002
9 3 12 C3 O3 Car 120.001
3 12 15 O3 Car Car 120.001
3 12 17 O3 Car Car 120.001
11 4 10 Car O3 C3 120.001
4 10 31 O3 C3 HC 79.995
4 10 32 O3 C3 HC 160.002
10 4 11 C3 O3 Car 120.001
4 11 16 O3 Car Car 120.001
4 11 18 O3 Car Car 120.001
9 5 7 C3 C3 C3 149.999
5 7 27 C3 C3 HC 100.008
5 7 28 C3 C3 HC 160.002
23 5 7 HC C3 C3 135.002
5 7 27 C3 C3 HC 100.008
5 7 28 C3 C3 HC 160.002
7 5 9 C3 C3 C3 149.999
5 9 29 C3 C3 HC 159.996
5 9 30 C3 C3 HC 79.997
23 5 9 HC C3 C3 74.999
5 9 29 C3 C3 HC 159.996
5 9 30 C3 C3 HC 79.997
7 5 23 C3 C3 HC 135.002
9 5 23 C3 C3 HC 74.999
10 6 8 C3 C3 C3 149.999
6 8 25 C3 C3 HC 160.002
6 8 26 C3 C3 HC 100.005
24 6 8 HC C3 C3 135.002
6 8 25 C3 C3 HC 160.002
6 8 26 C3 C3 HC 100.005
8 6 10 C3 C3 C3 149.999
6 10 31 C3 C3 HC 160.004
6 10 32 C3 C3 HC 79.997
24 6 10 HC C3 C3 74.999
6 10 31 C3 C3 HC 160.004
6 10 32 C3 C3 HC 79.997
8 6 24 C3 C3 HC 135.002
10 6 24 C3 C3 HC 74.999
28 7 27 HC C3 HC 99.989
27 7 28 HC C3 HC 99.989
26 8 25 HC C3 HC 99.993
25 8 26 HC C3 HC 99.993
30 9 29 HC C3 HC 79.999
29 9 30 HC C3 HC 79.999
32 10 31 HC C3 HC 80.007
31 10 32 HC C3 HC 80.007
18 11 16 Car Car Car 119.999
11 16 20 Car Car Car 120.001
11 16 34 Car Car HC 120.002
16 11 18 Car Car Car 119.999
11 18 22 Car Car Car 120.001
11 18 36 Car Car HC 119.998
17 12 15 Car Car Car 119.999
12 15 19 Car Car Car 120.001
12 15 33 Car Car HC 119.998
15 12 17 Car Car Car 119.999
12 17 21 Car Car Car 120.001
12 17 35 Car Car HC 120.002
19 13 14 Car Car Car 120.001
13 14 20 Car Car Car 120.001
13 14 22 Car Car Car 120.001
21 13 14 Car Car Car 120.001
13 14 20 Car Car Car 120.001
13 14 22 Car Car Car 120.001
14 13 19 Car Car Car 120.001
13 19 37 Car Car HC 119.998
21 13 19 Car Car Car 119.999
13 19 37 Car Car HC 119.998
14 13 21 Car Car Car 120.001
13 21 39 Car Car HC 120.002
19 13 21 Car Car Car 119.999
13 21 39 Car Car HC 120.002
22 14 20 Car Car Car 119.999
14 20 38 Car Car HC 120.002
20 14 22 Car Car Car 119.999
14 22 40 Car Car HC 119.998
33 15 19 HC Car Car 120.002
15 19 37 Car Car HC 120.002
19 15 33 Car Car HC 120.002
34 16 20 HC Car Car 119.997
16 20 38 Car Car HC 119.997
20 16 34 Car Car HC 119.997
35 17 21 HC Car Car 119.997
17 21 39 Car Car HC 119.997
21 17 35 Car Car HC 119.997
36 18 22 HC Car Car 120.002
18 22 40 Car Car HC 120.002
22 18 36 Car Car HC 120.002
TORSION ANGLES
7 1 5 7 0.026
7 1 5 9 179.974
7 1 5 23 179.974
5 1 7 5 0.026
5 1 7 27 0.026
5 1 7 28 179.974
8 2 6 8 0.026
8 2 6 10 179.974
8 2 6 24 179.974
6 2 8 6 0.026
6 2 8 25 179.974
6 2 8 26 0.026
12 3 9 5 179.974
12 3 9 29 0.026
12 3 9 30 0.026
9 3 12 15 179.974
9 3 12 17 0.026
11 4 10 6 179.974
11 4 10 31 0.026
11 4 10 32 0.026
10 4 11 16 179.974
10 4 11 18 0.026
1 5 7 1 0.026
1 5 7 27 179.974
1 5 7 28 0.026
9 5 7 1 179.974
9 5 7 27 0.026
9 5 7 28 179.974
23 5 7 1 0.026
23 5 7 27 179.974
23 5 7 28 0.026
1 5 9 3 0.026
1 5 9 29 179.974
1 5 9 30 179.974
7 5 9 3 179.974
7 5 9 29 0.026
7 5 9 30 0.026
23 5 9 3 0.026
23 5 9 29 179.974
23 5 9 30 179.974
2 6 8 2 0.026
2 6 8 25 0.026
2 6 8 26 179.974
10 6 8 2 179.974
10 6 8 25 179.974
10 6 8 26 0.026
24 6 8 2 0.026
24 6 8 25 0.026
24 6 8 26 179.974
2 6 10 4 179.974
2 6 10 31 0.026
2 6 10 32 0.026
8 6 10 4 0.026
8 6 10 31 179.974
8 6 10 32 179.974
24 6 10 4 179.974
24 6 10 31 0.026
24 6 10 32 0.026
4 11 16 20 179.974
4 11 16 34 0.026
18 11 16 20 0.026
18 11 16 34 179.974
4 11 18 22 179.974
4 11 18 36 0.026
16 11 18 22 0.026
16 11 18 36 179.974
3 12 15 19 179.974
3 12 15 33 0.026
17 12 15 19 0.026
17 12 15 33 179.974
3 12 17 21 179.974
3 12 17 35 0.026
15 12 17 21 0.026
15 12 17 35 179.974
19 13 14 20 179.974
19 13 14 22 0.026
21 13 14 20 0.026
21 13 14 22 179.974
14 13 19 15 179.974
14 13 19 37 0.026
21 13 19 15 0.026
21 13 19 37 179.974
14 13 21 17 179.974
14 13 21 39 0.026
19 13 21 17 0.026
19 13 21 39 179.974
13 14 20 16 179.974
13 14 20 38 0.026
22 14 20 16 0.026
22 14 20 38 179.974
13 14 22 18 179.974
13 14 22 40 0.026
20 14 22 18 0.026
20 14 22 40 179.974
12 15 19 13 0.026
12 15 19 37 179.974
33 15 19 13 179.974
33 15 19 37 0.026
11 16 20 14 0.026
11 16 20 38 179.974
34 16 20 14 179.974
34 16 20 38 0.026
12 17 21 13 0.026
12 17 21 39 179.974
35 17 21 13 179.974
35 17 21 39 0.026
11 18 22 14 0.026
11 18 22 40 179.974
36 18 22 14 179.974
36 18 22 40 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
|