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4-(2-Pyridinyl)benzaldehyde |
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ID: API-27417 CAS:127406-56-8 Supplier:APIchem SMILES:O=Cc1ccc(c2ncccc2)cc1 ChemMol.com FORMULA: C12H9NO
MASS: 183.2060
EXACT MASS: 183.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 5.0000 0.0000
C 3 3.6055 1.7320 0.0000
C 4 4.5826 1.0000 1.0000 0.0000
C 5 3.0000 2.0000 1.0000 1.7320 0.0000
C 6 3.4641 2.6457 1.0000 1.7320 1.7320 0.0000
C 7 1.7320 3.6055 2.0000 3.0000 1.7320 1.7320
C 8 2.0000 3.0000 1.7320 2.6457 1.0000 2.0000
C 9 2.6457 3.4641 1.7320 2.6457 2.0000 1.0000
C 10 5.2915 1.7320 1.7320 1.0000 2.6457 2.0000
C 11 6.2450 2.0000 2.6457 1.7320 3.4641 3.0000
C 12 6.5574 1.7320 3.0000 2.0000 3.6055 3.6055
C 13 6.0000 1.0000 2.6457 1.7320 3.0000 3.4641
C 14 1.0000 4.5826 3.0000 4.0000 2.6457 2.6457
H 15 3.3533 1.7732 1.4157 1.8396 0.6200 2.2900
H 16 4.0130 2.8292 1.4158 1.8397 2.2901 0.6201
H 17 1.7732 3.3533 2.2900 3.1407 1.4158 2.6199
H 18 2.8292 4.0130 2.2901 3.1408 2.6200 1.4158
H 19 5.2100 2.2901 1.8397 1.4158 2.8292 1.7733
H 20 6.7056 2.6200 3.1408 2.2901 4.0130 3.3533
H 21 7.1725 2.2901 3.6200 2.6200 4.2100 4.2100
H 22 6.3328 1.4158 3.1407 2.2900 3.3533 4.0130
H 23 1.4158 5.0104 3.3533 4.3433 3.1408 2.8292
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 1.0000 1.7320 0.0000
C 10 3.6055 3.4641 3.0000 0.0000
C 11 4.5826 4.3589 4.0000 1.0000 0.0000
C 12 5.0000 4.5826 4.5826 1.7320 1.0000 0.0000
C 13 4.5826 4.0000 4.3589 2.0000 1.7320 1.0000
C 14 1.0000 1.7320 1.7320 4.5826 5.5678 6.0000
H 15 2.2900 1.4158 2.6199 2.8291 3.5191 3.4849
H 16 2.2901 2.6200 1.4158 1.7733 2.7431 3.4849
H 17 1.4157 0.6200 2.2900 4.0130 4.8707 5.0104
H 18 1.4158 2.2901 0.6201 3.3533 4.3433 5.0104
H 19 3.4849 3.5192 2.7431 0.6201 1.4158 2.2901
H 20 5.0104 4.8708 4.3433 1.4158 0.6201 1.4158
H 21 5.6200 5.1927 5.1927 2.2901 1.4158 0.6200
H 22 5.0104 4.3433 4.8707 2.6199 2.2900 1.4157
H 23 1.4158 2.2901 1.8397 4.8212 5.8193 6.3328
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.5678 0.0000
H 15 2.7431 3.1407 0.0000
H 16 3.5192 3.1408 2.8059 0.0000
H 17 4.3433 1.8396 1.6200 3.2400 0.0000
H 18 4.8708 1.8397 3.2400 1.6200 2.8059 0.0000
H 19 2.6200 4.4187 3.1269 1.3800 4.1077 3.0000
H 20 2.2901 5.9770 4.1077 3.0000 5.4053 4.6200
H 21 1.4158 6.6200 4.0601 4.0601 5.6083 5.6083
H 22 0.6200 5.9770 3.0000 4.1077 4.6200 5.4053
H 23 5.9770 0.6201 3.6739 3.2380 2.4522 1.7320
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 1.6200 0.0000
H 21 2.8059 1.6200 0.0000
H 22 3.2400 2.8059 1.6199 0.0000
H 23 4.5826 6.1810 6.9508 6.4201 0.0000
ATOMIC CHARGES
O 1 -0.2956999622
N 2 -0.2549760093
C 3 0.0003776078
C 4 0.0709591880
C 5 -0.0519141141
C 6 -0.0519141141
C 7 0.0142167023
C 8 -0.0509184618
C 9 -0.0509184618
C 10 -0.0356957943
C 11 -0.0583060358
C 12 -0.0435546213
C 13 0.0282547958
C 14 0.1501989389
H 15 0.0624277791
H 16 0.0624277791
H 17 0.0624592762
H 18 0.0624592762
H 19 0.0638887540
H 20 0.0618684248
H 21 0.0632654753
H 22 0.0829556859
H 23 0.1081378911
BOND ANGLES
13 2 4 Car Nar Car 120.001
2 4 10 Nar Car Car 119.999
4 2 13 Car Nar Car 120.001
2 13 22 Nar Car HC 120.002
5 3 4 Car Car Car 120.001
3 4 10 Car Car Car 120.001
6 3 4 Car Car Car 120.001
3 4 10 Car Car Car 120.001
4 3 5 Car Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 15 Car Car HC 119.998
6 3 5 Car Car Car 119.999
3 5 8 Car Car Car 120.001
3 5 15 Car Car HC 119.998
4 3 6 Car Car Car 120.001
3 6 9 Car Car Car 120.001
3 6 16 Car Car HC 120.002
5 3 6 Car Car Car 119.999
3 6 9 Car Car Car 120.001
3 6 16 Car Car HC 120.002
15 5 8 HC Car Car 120.002
5 8 17 Car Car HC 120.002
8 5 15 Car Car HC 120.002
16 6 9 HC Car Car 119.997
6 9 18 Car Car HC 119.997
9 6 16 Car Car HC 119.997
9 7 8 Car Car Car 119.999
7 8 17 Car Car HC 119.998
14 7 8 C2 Car Car 120.001
7 8 17 Car Car HC 119.998
8 7 9 Car Car Car 119.999
7 9 18 Car Car HC 120.002
14 7 9 C2 Car Car 120.001
7 9 18 Car Car HC 120.002
8 7 14 Car Car C2 120.001
7 14 23 Car C2 HC 119.997
9 7 14 Car Car C2 120.001
7 14 23 Car C2 HC 119.997
19 10 11 HC Car Car 119.997
10 11 12 Car Car Car 120.001
10 11 20 Car Car HC 119.997
11 10 19 Car Car HC 119.997
20 11 12 HC Car Car 120.002
11 12 13 Car Car Car 119.999
11 12 21 Car Car HC 120.001
12 11 20 Car Car HC 120.002
21 12 13 HC Car Car 120.001
12 13 22 Car Car HC 119.998
13 12 21 Car Car HC 120.001
TORSION ANGLES
13 2 4 3 179.974
13 2 4 10 0.026
4 2 13 12 0.026
4 2 13 22 179.974
5 3 4 2 0.026
5 3 4 10 179.974
6 3 4 2 179.974
6 3 4 10 0.026
4 3 5 8 179.974
4 3 5 15 0.026
6 3 5 8 0.026
6 3 5 15 179.974
4 3 6 9 179.974
4 3 6 16 0.026
5 3 6 9 0.026
5 3 6 16 179.974
2 4 10 11 0.026
2 4 10 19 179.974
3 4 10 11 179.974
3 4 10 19 0.026
3 5 8 7 0.026
3 5 8 17 179.974
15 5 8 7 179.974
15 5 8 17 0.026
3 6 9 7 0.026
3 6 9 18 179.974
16 6 9 7 179.974
16 6 9 18 0.026
9 7 8 5 0.026
9 7 8 17 179.974
14 7 8 5 179.974
14 7 8 17 0.026
8 7 9 6 0.026
8 7 9 18 179.974
14 7 9 6 179.974
14 7 9 18 0.026
8 7 14 1 0.026
8 7 14 23 179.974
9 7 14 1 179.974
9 7 14 23 0.026
4 10 11 12 0.026
4 10 11 20 179.974
19 10 11 12 179.974
19 10 11 20 0.026
10 11 12 13 0.026
10 11 12 21 179.974
20 11 12 13 179.974
20 11 12 21 0.026
11 12 13 2 0.026
11 12 13 22 179.974
21 12 13 2 179.974
21 12 13 22 0.026
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