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2-(4-Bromophenyl)piperazine |
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ID: API-28846 CAS:105242-07-7 Supplier:APIchem SMILES:Brc1ccc(C2NCCNC2)cc1 ChemMol.com FORMULA: C10H13BrN2
MASS: 241.1276
EXACT MASS: 240.0262104
INTERATOMIC DISTANCES
Br 1 N 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
N 2 4.5826 0.0000
N 3 5.5677 2.0000 0.0000
C 4 4.0000 1.0000 1.7320 0.0000
C 5 4.5826 1.7320 1.0000 1.0000 0.0000
C 6 5.5678 1.0001 1.7321 1.7321 2.0000 0.0000
C 7 6.0000 1.7321 1.0001 2.0000 1.7321 1.0000
C 8 3.0000 1.7320 2.6457 1.0000 1.7320 2.6458
C 9 2.6457 2.6458 3.0000 1.7321 2.0000 3.4642
C 10 2.6458 2.0000 3.4641 1.7320 2.6457 3.0000
C 11 1.7320 3.4641 4.0000 2.6458 3.0000 4.3590
C 12 1.7320 3.0000 4.3589 2.6458 3.4641 4.0001
C 13 1.0000 3.6055 4.5826 3.0000 3.6056 4.5826
H 14 3.7289 0.8743 2.2901 0.6200 1.6200 1.8397
H 15 4.8384 2.3451 1.0813 1.5967 0.6200 2.5069
H 16 4.0630 2.0295 1.5968 1.0812 0.6200 2.5069
H 17 5.5909 1.0813 2.3451 2.0295 2.5068 0.6200
H 18 6.1774 1.5968 2.0295 2.3451 2.5068 0.6199
H 19 4.4186 0.6200 2.6200 1.4158 2.2901 1.4158
H 20 6.4872 2.0295 1.5968 2.5068 2.3451 1.0812
H 21 6.4872 2.3451 1.0813 2.5068 2.0295 1.5967
H 22 5.9770 2.6200 0.6200 2.2901 1.4158 2.2901
H 23 3.1407 2.8292 2.7431 1.8397 1.7733 3.5192
H 24 3.1408 1.7732 3.5191 1.8397 2.8292 2.7431
H 25 1.8397 4.0130 4.3433 3.1408 3.3533 4.8708
H 26 1.8396 3.3533 4.8708 3.1408 4.0131 4.3434
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.0000 0.0000
C 9 3.6056 1.0001 0.0000
C 10 3.6056 1.0000 1.7321 0.0000
C 11 4.5826 1.7321 1.0000 2.0000 0.0000
C 12 4.5827 1.7321 2.0000 1.0001 1.7320 0.0000
C 13 5.0001 2.0000 1.7320 1.7321 1.0000 1.0000
H 14 2.3716 0.8743 1.8397 1.2346 2.6009 2.2146
H 15 2.0296 2.1828 2.1943 3.1512 3.1671 3.8917
H 16 2.3452 1.4155 1.4332 2.4059 2.4267 3.1021
H 17 1.5967 2.8113 3.7221 2.9561 4.5430 3.9400
H 18 1.0812 3.2656 4.0761 3.5888 4.9779 4.5875
H 19 2.2901 1.8396 2.8292 1.7732 3.5191 2.7431
H 20 0.6199 3.4977 4.1713 4.0023 5.1331 4.9969
H 21 0.6200 3.4977 4.0024 4.1712 4.9969 5.1332
H 22 1.4158 3.1407 3.3533 4.0130 4.3433 4.8708
H 23 3.4850 1.4158 0.6200 2.2901 1.4158 2.6200
H 24 3.4849 1.4158 2.2901 0.6200 2.6200 1.4158
H 25 5.0105 2.2901 1.4157 2.6200 0.6200 2.2900
H 26 5.0105 2.2901 2.6200 1.4158 2.2901 0.6200
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 2.7431 0.0000
H 15 3.8981 2.2128 0.0000
H 16 3.1102 1.6309 0.7971 0.0000
H 17 4.6339 1.9445 3.0557 2.9499 0.0000
H 18 5.1957 2.4530 2.9499 3.0556 0.7971 0.0000
H 19 3.4849 1.0000 2.9097 2.4959 1.2046 1.9203
H 20 5.4894 2.7883 2.6463 2.9532 1.5278 0.7846
H 21 5.4894 2.9379 2.1562 2.6463 2.1652 1.5278
H 22 5.0104 2.8736 1.2046 1.9203 2.9097 2.4959
H 23 2.2901 2.1302 1.7992 1.1541 3.8679 4.1068
H 24 2.2901 1.2347 3.3946 2.7169 2.5834 3.2887
H 25 1.4158 3.1644 3.4184 2.7466 5.0943 5.4857
H 26 1.4158 2.6458 4.4690 3.6870 4.2030 4.9034
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.4959 0.0000
H 21 2.9097 0.7971 0.0000
H 22 3.2400 1.9203 1.2046 0.0000
H 23 3.1269 4.0838 3.8001 3.0000 0.0000
H 24 1.3800 3.8001 4.0838 4.1077 2.8059 0.0000
H 25 4.1077 5.5835 5.3795 4.6200 1.6199 3.2400
H 26 3.0000 5.3795 5.5836 5.4053 3.2400 1.6200
H 25 H 26
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H 25 0.0000
H 26 2.8059 0.0000
ATOMIC CHARGES
Br 1 -0.0502910151
N 2 -0.3070798269
N 3 -0.3129793986
C 4 0.0455315706
C 5 0.0154836613
C 6 0.0090194850
C 7 0.0085243336
C 8 -0.0291858398
C 9 -0.0559959326
C 10 -0.0559959326
C 11 -0.0474513301
C 12 -0.0474513301
C 13 0.0178982130
H 14 0.0522578555
H 15 0.0442576861
H 16 0.0442576861
H 17 0.0436613204
H 18 0.0436613204
H 19 0.1225894359
H 20 0.0436445006
H 21 0.0436445006
H 22 0.1220469132
H 23 0.0621120435
H 24 0.0621120435
H 25 0.0628640181
H 26 0.0628640181
BOND ANGLES
6 2 4 C3 N3 C3 120.001
2 4 5 N3 C3 C3 120.001
2 4 8 N3 C3 Car 119.999
2 4 14 N3 C3 HC 59.999
19 2 4 HC N3 C3 120.001
2 4 5 N3 C3 C3 120.001
2 4 8 N3 C3 Car 119.999
2 4 14 N3 C3 HC 59.999
4 2 6 C3 N3 C3 120.001
2 6 7 N3 C3 C3 119.998
2 6 17 N3 C3 HC 79.998
2 6 18 N3 C3 HC 160.007
19 2 6 HC N3 C3 119.998
2 6 7 N3 C3 C3 119.998
2 6 17 N3 C3 HC 79.998
2 6 18 N3 C3 HC 160.007
4 2 19 C3 N3 HC 120.001
6 2 19 C3 N3 HC 119.998
7 3 5 C3 N3 C3 120.001
3 5 15 N3 C3 HC 80.004
3 5 16 N3 C3 HC 160.002
22 3 5 HC N3 C3 120.001
3 5 15 N3 C3 HC 80.004
3 5 16 N3 C3 HC 160.002
5 3 7 C3 N3 C3 120.001
3 7 20 N3 C3 HC 160.007
3 7 21 N3 C3 HC 79.998
22 3 7 HC N3 C3 119.998
3 7 20 N3 C3 HC 160.007
3 7 21 N3 C3 HC 79.998
5 3 22 C3 N3 HC 120.001
7 3 22 C3 N3 HC 119.998
8 4 5 Car C3 C3 120.001
4 5 15 C3 C3 HC 159.996
4 5 16 C3 C3 HC 79.997
14 4 5 HC C3 C3 179.974
4 5 15 C3 C3 HC 159.996
4 5 16 C3 C3 HC 79.997
5 4 8 C3 C3 Car 120.001
4 8 9 C3 Car Car 120.001
4 8 10 C3 Car Car 120.001
14 4 8 HC C3 Car 59.999
4 8 9 C3 Car Car 120.001
4 8 10 C3 Car Car 120.001
5 4 14 C3 C3 HC 179.974
8 4 14 Car C3 HC 59.999
16 5 15 HC C3 HC 79.999
15 5 16 HC C3 HC 79.999
17 6 7 HC C3 C3 160.004
6 7 20 C3 C3 HC 79.995
6 7 21 C3 C3 HC 160.004
18 6 7 HC C3 C3 79.995
6 7 20 C3 C3 HC 79.995
6 7 21 C3 C3 HC 160.004
7 6 17 C3 C3 HC 160.004
18 6 17 HC C3 HC 80.009
7 6 18 C3 C3 HC 79.995
17 6 18 HC C3 HC 80.009
21 7 20 HC C3 HC 80.009
20 7 21 HC C3 HC 80.009
10 8 9 Car Car Car 119.998
8 9 11 Car Car Car 120.001
8 9 23 Car Car HC 119.998
9 8 10 Car Car Car 119.998
8 10 12 Car Car Car 119.998
8 10 24 Car Car HC 120.002
23 9 11 HC Car Car 120.001
9 11 13 Car Car Car 120.001
9 11 25 Car Car HC 119.998
11 9 23 Car Car HC 120.001
24 10 12 HC Car Car 120.000
10 12 13 Car Car Car 120.001
10 12 26 Car Car HC 119.998
12 10 24 Car Car HC 120.000
25 11 13 HC Car Car 120.002
13 11 25 Car Car HC 120.002
26 12 13 HC Car Car 120.001
13 12 26 Car Car HC 120.001
TORSION ANGLES
6 2 4 5 0.026
6 2 4 8 179.974
6 2 4 14 179.974
19 2 4 5 179.974
19 2 4 8 0.026
19 2 4 14 0.026
4 2 6 7 0.026
4 2 6 17 179.974
4 2 6 18 179.974
19 2 6 7 179.974
19 2 6 17 0.026
19 2 6 18 0.026
7 3 5 4 0.026
7 3 5 15 179.974
7 3 5 16 179.974
22 3 5 4 179.974
22 3 5 15 0.026
22 3 5 16 0.026
5 3 7 6 0.026
5 3 7 20 179.974
5 3 7 21 179.974
22 3 7 6 179.974
22 3 7 20 0.026
22 3 7 21 0.026
2 4 5 3 0.026
2 4 5 15 179.974
2 4 5 16 179.974
8 4 5 3 179.974
8 4 5 15 0.026
8 4 5 16 0.026
14 4 5 3 180.000
14 4 5 15 180.000
14 4 5 16 180.000
2 4 8 9 179.974
2 4 8 10 0.026
5 4 8 9 0.026
5 4 8 10 179.974
14 4 8 9 179.974
14 4 8 10 0.026
2 6 7 3 0.026
2 6 7 20 179.974
2 6 7 21 179.974
17 6 7 3 179.974
17 6 7 20 0.026
17 6 7 21 0.026
18 6 7 3 179.974
18 6 7 20 0.026
18 6 7 21 0.026
4 8 9 11 179.974
4 8 9 23 0.026
10 8 9 11 0.026
10 8 9 23 179.974
4 8 10 12 179.974
4 8 10 24 0.026
9 8 10 12 0.026
9 8 10 24 179.974
8 9 11 13 0.026
8 9 11 25 179.974
23 9 11 13 179.974
23 9 11 25 0.026
8 10 12 13 0.026
8 10 12 26 179.974
24 10 12 13 179.974
24 10 12 26 0.026
9 11 13 1 179.974
9 11 13 12 0.026
25 11 13 1 0.026
25 11 13 12 179.974
10 12 13 1 179.974
10 12 13 11 0.026
26 12 13 1 0.026
26 12 13 11 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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