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2-Bromo-5-phenylpyridine |
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ID: API-28630 CAS:107351-82-6 Supplier:APIchem SMILES:Brc1ncc(c2ccccc2)cc1 ChemMol.com FORMULA: C11H8BrN
MASS: 234.0919
EXACT MASS: 232.9840113
INTERATOMIC DISTANCES
Br 1 N 2 C 3 C 4 C 5 C 6
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Br 1 0.0000
N 2 1.7320 0.0000
C 3 4.0000 2.6457 0.0000
C 4 3.0000 1.7320 1.0000 0.0000
C 5 4.5826 3.0000 1.0000 1.7320 0.0000
C 6 4.5826 3.4641 1.0000 1.7320 1.7320 0.0000
C 7 2.6457 2.0000 1.7320 1.0000 2.6457 2.0000
C 8 2.6457 1.0000 1.7320 1.0000 2.0000 2.6457
C 9 5.5678 4.0000 1.7320 2.6457 1.0000 2.0000
C 10 5.5678 4.3589 1.7320 2.6457 2.0000 1.0000
C 11 6.0000 4.5826 2.0000 3.0000 1.7320 1.7320
C 12 1.7320 1.7320 2.6457 1.7320 3.4641 3.0000
C 13 1.0000 1.0000 3.0000 2.0000 3.6055 3.6055
H 14 4.4186 2.7431 1.4157 1.8396 0.6200 2.2900
H 15 4.4187 3.5192 1.4158 1.8397 2.2901 0.6201
H 16 3.1408 2.6200 1.8397 1.4158 2.8292 1.7733
H 17 3.1407 1.4158 1.8396 1.4157 1.7732 2.8291
H 18 5.9770 4.3433 2.2900 3.1407 1.4158 2.6199
H 19 5.9770 4.8708 2.2901 3.1408 2.6200 1.4158
H 20 6.6200 5.1927 2.6200 3.6200 2.2901 2.2901
H 21 1.8397 2.2901 3.1408 2.2901 4.0130 3.3533
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 3.4641 3.0000 0.0000
C 10 3.0000 3.4641 1.7320 0.0000
C 11 3.6055 3.6055 1.0000 1.0000 0.0000
C 12 1.0000 2.0000 4.3589 4.0000 4.5826 0.0000
C 13 1.7320 1.7320 4.5826 4.5826 5.0000 1.0000
H 14 2.8291 1.7732 1.4158 2.6199 2.2900 3.5191
H 15 1.7733 2.8292 2.6200 1.4158 2.2901 2.7431
H 16 0.6201 2.2901 3.5192 2.7431 3.4849 1.4158
H 17 2.2900 0.6200 2.7431 3.5191 3.4849 2.6199
H 18 4.0130 3.3533 0.6200 2.2900 1.4157 4.8707
H 19 3.3533 4.0130 2.2901 0.6201 1.4158 4.3433
H 20 4.2100 4.2100 1.4158 1.4158 0.6200 5.1927
H 21 1.4158 2.6200 4.8708 4.3433 5.0104 0.6201
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.4849 0.0000
H 15 3.4849 2.8059 0.0000
H 16 2.2901 3.1269 1.3800 0.0000
H 17 2.2900 1.3800 3.1269 2.8059 0.0000
H 18 5.0104 1.6200 3.2400 4.1077 3.0000 0.0000
H 19 5.0104 3.2400 1.6200 3.0000 4.1077 2.8059
H 20 5.6200 2.8059 2.8059 4.0601 4.0601 1.6199
H 21 1.4158 4.1077 3.0000 1.6200 3.2400 5.4053
H 19 H 20 H 21
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H 19 0.0000
H 20 1.6200 0.0000
H 21 4.6200 5.6083 0.0000
ATOMIC CHARGES
Br 1 -0.0287217334
N 2 -0.2476430836
C 3 -0.0164363383
C 4 0.0002977549
C 5 -0.0539834487
C 6 -0.0539834487
C 7 -0.0500751608
C 8 0.0365282330
C 9 -0.0611835289
C 10 -0.0611835289
C 11 -0.0617225878
C 12 -0.0287047627
C 13 0.1062757862
H 14 0.0623622812
H 15 0.0623622812
H 16 0.0624881444
H 17 0.0835952288
H 18 0.0617760808
H 19 0.0617760808
H 20 0.0617585856
H 21 0.0644171649
BOND ANGLES
13 2 8 Car Nar Car 120.001
2 8 17 Nar Car HC 120.002
8 2 13 Car Nar Car 120.001
5 3 4 Car Car Car 120.001
3 4 7 Car Car Car 120.001
3 4 8 Car Car Car 120.001
6 3 4 Car Car Car 120.001
3 4 7 Car Car Car 120.001
3 4 8 Car Car Car 120.001
4 3 5 Car Car Car 120.001
3 5 9 Car Car Car 120.001
3 5 14 Car Car HC 119.998
6 3 5 Car Car Car 119.999
3 5 9 Car Car Car 120.001
3 5 14 Car Car HC 119.998
4 3 6 Car Car Car 120.001
3 6 10 Car Car Car 120.001
3 6 15 Car Car HC 120.002
5 3 6 Car Car Car 119.999
3 6 10 Car Car Car 120.001
3 6 15 Car Car HC 120.002
8 4 7 Car Car Car 119.999
4 7 12 Car Car Car 120.001
4 7 16 Car Car HC 120.002
7 4 8 Car Car Car 119.999
4 8 17 Car Car HC 119.998
14 5 9 HC Car Car 120.002
5 9 11 Car Car Car 120.001
5 9 18 Car Car HC 120.002
9 5 14 Car Car HC 120.002
15 6 10 HC Car Car 119.997
6 10 11 Car Car Car 120.001
6 10 19 Car Car HC 119.997
10 6 15 Car Car HC 119.997
16 7 12 HC Car Car 119.997
7 12 13 Car Car Car 120.001
7 12 21 Car Car HC 119.997
12 7 16 Car Car HC 119.997
18 9 11 HC Car Car 119.998
9 11 20 Car Car HC 120.001
11 9 18 Car Car HC 119.998
19 10 11 HC Car Car 120.002
10 11 20 Car Car HC 120.001
11 10 19 Car Car HC 120.002
21 12 13 HC Car Car 120.002
13 12 21 Car Car HC 120.002
TORSION ANGLES
13 2 8 4 0.026
13 2 8 17 179.974
8 2 13 1 179.974
8 2 13 12 0.026
5 3 4 7 179.974
5 3 4 8 0.026
6 3 4 7 0.026
6 3 4 8 179.974
4 3 5 9 179.974
4 3 5 14 0.026
6 3 5 9 0.026
6 3 5 14 179.974
4 3 6 10 179.974
4 3 6 15 0.026
5 3 6 10 0.026
5 3 6 15 179.974
3 4 7 12 179.974
3 4 7 16 0.026
8 4 7 12 0.026
8 4 7 16 179.974
3 4 8 2 179.974
3 4 8 17 0.026
7 4 8 2 0.026
7 4 8 17 179.974
3 5 9 11 0.026
3 5 9 18 179.974
14 5 9 11 179.974
14 5 9 18 0.026
3 6 10 11 0.026
3 6 10 19 179.974
15 6 10 11 179.974
15 6 10 19 0.026
4 7 12 13 0.026
4 7 12 21 179.974
16 7 12 13 179.974
16 7 12 21 0.026
5 9 11 10 0.026
5 9 11 20 179.974
18 9 11 10 179.974
18 9 11 20 0.026
6 10 11 9 0.026
6 10 11 20 179.974
19 10 11 9 179.974
19 10 11 20 0.026
7 12 13 1 179.974
7 12 13 2 0.026
21 12 13 1 0.026
21 12 13 2 179.974
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