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4-Chloro-N-methylaniline |
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ID: API-42897 CAS:932-96-7 Supplier:APIchem SMILES:Clc1ccc(NC)cc1 ChemMol.com FORMULA: C7H8ClN
MASS: 141.5981
EXACT MASS: 141.0345269
INTERATOMIC DISTANCES
Cl 1 N 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
N 2 4.0000 0.0000
C 3 3.0000 1.0000 0.0000
C 4 2.6457 1.7320 1.0000 0.0000
C 5 2.6457 1.7320 1.0000 1.7320 0.0000
C 6 1.7320 2.6457 1.7320 1.0000 2.0000 0.0000
C 7 1.7320 2.6457 1.7320 2.0000 1.0000 1.7320
C 8 1.0000 3.0000 2.0000 1.7320 1.7320 1.0000
C 9 4.5826 1.0000 1.7320 2.0000 2.6457 3.0000
H 10 3.1408 1.8397 1.4158 0.6201 2.2901 1.4158
H 11 3.1407 1.8396 1.4157 2.2900 0.6200 2.6199
H 12 4.3433 0.6200 1.4158 2.2900 1.8397 3.1407
H 13 1.8397 3.1408 2.2901 1.4158 2.6200 0.6201
H 14 1.8396 3.1407 2.2900 2.6199 1.4158 2.2900
H 15 4.1339 1.1766 1.5200 1.4956 2.5121 2.4825
H 16 5.0104 1.6200 2.2901 2.3716 3.2380 3.3533
H 17 5.0675 1.1766 2.1114 2.5558 2.9083 3.5505
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.4641 3.6055 0.0000
H 10 2.6200 2.2901 1.7733 0.0000
H 11 1.4158 2.2900 2.8291 2.8059 0.0000
H 12 2.8292 3.3533 1.4157 2.4522 1.7320 0.0000
H 13 2.2901 1.4158 3.3533 1.6200 3.2400 3.6739
H 14 0.6200 1.4157 4.0130 3.2400 1.6200 3.2380
H 15 3.1995 3.1879 0.6200 1.1752 2.8250 1.7477
H 16 4.0130 4.0601 0.6201 2.0000 3.4457 2.0033
H 17 3.8121 4.0750 0.6200 2.3825 2.9659 1.3126
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 2.8059 0.0000
H 15 2.7824 3.7869 0.0000
H 16 3.6200 4.5801 0.8768 0.0000
H 17 3.9390 4.3169 1.2399 0.8769 0.0000
ATOMIC CHARGES
Cl 1 -0.0835399983
N 2 -0.3468997726
C 3 0.0269578328
C 4 -0.0394862768
C 5 -0.0394862768
C 6 -0.0416479400
C 7 -0.0416479400
C 8 0.0410897891
C 9 -0.0024203683
H 10 0.0636376864
H 11 0.0636376864
H 12 0.1457419598
H 13 0.0632639584
H 14 0.0632639584
H 15 0.0425119004
H 16 0.0425119004
H 17 0.0425119004
BOND ANGLES
9 2 3 C3 Npl Car 120.001
2 3 4 Npl Car Car 120.001
2 3 5 Npl Car Car 120.001
12 2 3 HC Npl Car 120.002
2 3 4 Npl Car Car 120.001
2 3 5 Npl Car Car 120.001
3 2 9 Car Npl C3 120.001
2 9 15 Npl C3 HC 90.001
2 9 16 Npl C3 HC 179.974
2 9 17 Npl C3 HC 89.999
12 2 9 HC Npl C3 119.998
2 9 15 Npl C3 HC 90.001
2 9 16 Npl C3 HC 179.974
2 9 17 Npl C3 HC 89.999
3 2 12 Car Npl HC 120.002
9 2 12 C3 Npl HC 119.998
5 3 4 Car Car Car 119.999
3 4 6 Car Car Car 120.001
3 4 10 Car Car HC 120.002
4 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 11 Car Car HC 119.998
10 4 6 HC Car Car 119.997
4 6 8 Car Car Car 120.001
4 6 13 Car Car HC 119.997
6 4 10 Car Car HC 119.997
11 5 7 HC Car Car 120.002
5 7 8 Car Car Car 120.001
5 7 14 Car Car HC 120.002
7 5 11 Car Car HC 120.002
13 6 8 HC Car Car 120.002
8 6 13 Car Car HC 120.002
14 7 8 HC Car Car 119.998
8 7 14 Car Car HC 119.998
16 9 15 HC C3 HC 89.995
17 9 15 HC C3 HC 179.974
15 9 16 HC C3 HC 89.995
17 9 16 HC C3 HC 90.005
15 9 17 HC C3 HC 179.974
16 9 17 HC C3 HC 90.005
TORSION ANGLES
9 2 3 4 0.026
9 2 3 5 179.974
12 2 3 4 179.974
12 2 3 5 0.026
3 2 9 15 0.026
3 2 9 16 0.026
3 2 9 17 179.974
12 2 9 15 179.974
12 2 9 16 179.974
12 2 9 17 0.026
2 3 4 6 179.974
2 3 4 10 0.026
5 3 4 6 0.026
5 3 4 10 179.974
2 3 5 7 179.974
2 3 5 11 0.026
4 3 5 7 0.026
4 3 5 11 179.974
3 4 6 8 0.026
3 4 6 13 179.974
10 4 6 8 179.974
10 4 6 13 0.026
3 5 7 8 0.026
3 5 7 14 179.974
11 5 7 8 179.974
11 5 7 14 0.026
4 6 8 1 179.974
4 6 8 7 0.026
13 6 8 1 0.026
13 6 8 7 179.974
5 7 8 1 179.974
5 7 8 6 0.026
14 7 8 1 0.026
14 7 8 6 179.974
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