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Methyl (3-cyanophenyl)acetate |
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ID: API-9431 CAS:52798-00-2 Supplier:APIchem SMILES:O(C(=O)Cc1cc(ccc1)C#N)C ChemMol.com FORMULA: C10H9NO2
MASS: 175.1840
EXACT MASS: 175.0633285
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 6.0828 5.5677 0.0000
C 4 2.6457 2.0000 3.6056 0.0000
C 5 1.7320 1.7320 4.3589 1.0000 0.0000
C 6 3.4641 3.0000 2.6457 1.0001 1.7321 0.0000
C 7 3.0000 1.7320 4.0000 1.0000 1.7320 1.7321
C 8 4.3589 3.6056 2.0000 1.7321 2.6458 1.0000
C 9 4.0000 2.6457 3.6055 1.7320 2.6457 2.0000
C 10 1.0000 1.0000 5.2915 1.7320 1.0000 2.6458
C 11 4.5826 3.4641 2.6458 2.0000 3.0000 1.7321
C 12 5.1962 4.5826 1.0000 2.6458 3.4641 1.7320
C 13 1.0000 2.0000 7.0000 3.4641 2.6457 4.3589
H 14 1.4156 2.0295 4.7287 1.5967 0.6200 2.1829
H 15 2.1829 2.3451 3.9316 1.0812 0.6200 1.4155
H 16 3.5192 3.3533 2.6008 1.4158 1.8397 0.6200
H 17 2.7431 1.2347 4.6200 1.4157 1.8396 2.2901
H 18 4.3433 2.8292 4.0601 2.2900 3.1407 2.6200
H 19 5.1927 4.0130 2.6009 2.6200 3.6200 2.2901
H 20 1.1766 1.4956 6.7943 3.1995 2.5121 4.1517
H 21 1.6200 2.3716 7.5792 4.0130 3.2380 4.9341
H 22 1.1766 2.5558 7.2530 3.8121 2.9083 4.6403
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 1.0000 1.7321 0.0000
C 10 2.0000 3.4641 3.0000 0.0000
C 11 1.7320 1.0001 1.0000 3.6055 0.0000
C 12 3.0000 1.0000 2.6458 4.3589 1.7321 0.0000
C 13 3.6055 5.1962 4.5826 1.7320 5.2915 6.0828
H 14 2.3451 3.1512 3.2657 1.0813 3.5889 3.8917
H 15 2.0295 2.4059 2.8113 1.5968 2.9561 3.1021
H 16 2.2901 1.4158 2.6200 2.8292 2.2901 1.8397
H 17 0.6200 2.6200 1.4158 1.7732 2.2900 3.6200
H 18 1.4158 2.2901 0.6200 3.3533 1.4157 3.1408
H 19 2.2901 1.4158 1.4158 4.2100 0.6200 1.8397
H 20 3.1879 4.9156 4.1339 1.5200 4.9081 5.8449
H 21 4.0601 5.7415 5.0104 2.2901 5.7745 6.6487
H 22 4.0750 5.5322 5.0675 2.1114 5.7166 6.3723
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 2.4059 0.0000
H 15 3.1512 0.7971 0.0000
H 16 4.4726 2.1355 1.3414 0.0000
H 17 3.2069 2.3980 2.2859 2.8059 0.0000
H 18 4.8212 3.7574 3.3700 3.2400 1.6200 0.0000
H 19 5.8808 4.2079 3.5650 2.8059 2.8059 1.6199
H 20 0.6200 2.4200 3.0828 4.3482 2.7290 4.3206
H 21 0.6201 3.0232 3.7600 5.0728 3.6056 5.1927
H 22 0.6200 2.5475 3.3355 4.6766 3.7269 5.3469
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 5.4779 0.0000
H 21 6.3493 0.8768 0.0000
H 22 6.3190 1.2399 0.8769 0.0000
ATOMIC CHARGES
O 1 -0.4676983439
O 2 -0.2504929026
N 3 -0.1908690444
C 4 -0.0355502241
C 5 0.0700698778
C 6 -0.0406484608
C 7 -0.0579785797
C 8 0.0520441484
C 9 -0.0602741467
C 10 0.3111879750
C 11 -0.0443347339
C 12 0.0991621227
C 13 0.0816660787
H 14 0.0426288262
H 15 0.0426288262
H 16 0.0633172463
H 17 0.0620419720
H 18 0.0618034835
H 19 0.0630334222
H 20 0.0660874857
H 21 0.0660874857
H 22 0.0660874857
BOND ANGLES
13 1 10 C3 O3 C2 120.001
10 1 13 C2 O3 C3 120.001
1 13 20 O3 C3 HC 90.001
1 13 21 O3 C3 HC 179.974
1 13 22 O3 C3 HC 89.999
6 4 5 Car Car C3 119.998
4 5 10 Car C3 C2 120.001
4 5 14 Car C3 HC 159.996
4 5 15 Car C3 HC 79.997
7 4 5 Car Car C3 120.001
4 5 10 Car C3 C2 120.001
4 5 14 Car C3 HC 159.996
4 5 15 Car C3 HC 79.997
5 4 6 C3 Car Car 119.998
4 6 8 Car Car Car 119.998
4 6 16 Car Car HC 120.000
7 4 6 Car Car Car 120.001
4 6 8 Car Car Car 119.998
4 6 16 Car Car HC 120.000
5 4 7 C3 Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 17 Car Car HC 119.998
6 4 7 Car Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 17 Car Car HC 119.998
14 5 10 HC C3 C2 80.004
15 5 10 HC C3 C2 160.002
10 5 14 C2 C3 HC 80.004
15 5 14 HC C3 HC 79.999
10 5 15 C2 C3 HC 160.002
14 5 15 HC C3 HC 79.999
16 6 8 HC Car Car 120.002
6 8 11 Car Car Car 119.998
6 8 12 Car Car C1 120.001
8 6 16 Car Car HC 120.002
17 7 9 HC Car Car 120.002
7 9 11 Car Car Car 120.001
7 9 18 Car Car HC 120.002
9 7 17 Car Car HC 120.002
12 8 11 C1 Car Car 120.001
8 11 19 Car Car HC 119.998
11 8 12 Car Car C1 120.001
18 9 11 HC Car Car 119.998
9 11 19 Car Car HC 120.001
11 9 18 Car Car HC 119.998
21 13 20 HC C3 HC 89.995
22 13 20 HC C3 HC 179.974
20 13 21 HC C3 HC 89.995
22 13 21 HC C3 HC 90.005
20 13 22 HC C3 HC 179.974
21 13 22 HC C3 HC 90.005
TORSION ANGLES
13 1 10 2 0.026
13 1 10 5 179.974
10 1 13 20 0.026
10 1 13 21 0.026
10 1 13 22 179.974
6 4 5 10 179.974
6 4 5 14 0.026
6 4 5 15 0.026
7 4 5 10 0.026
7 4 5 14 179.974
7 4 5 15 179.974
5 4 6 8 179.974
5 4 6 16 0.026
7 4 6 8 0.026
7 4 6 16 179.974
5 4 7 9 179.974
5 4 7 17 0.026
6 4 7 9 0.026
6 4 7 17 179.974
4 5 10 1 179.974
4 5 10 2 0.026
14 5 10 1 0.026
14 5 10 2 179.974
15 5 10 1 0.026
15 5 10 2 179.974
4 6 8 11 0.026
4 6 8 12 179.974
16 6 8 11 179.974
16 6 8 12 0.026
4 7 9 11 0.026
4 7 9 18 179.974
17 7 9 11 179.974
17 7 9 18 0.026
6 8 11 9 0.026
6 8 11 19 179.974
12 8 11 9 179.974
12 8 11 19 0.026
6 8 12 3 180.000
11 8 12 3 180.000
7 9 11 8 0.026
7 9 11 19 179.974
18 9 11 8 179.974
18 9 11 19 0.026
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