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(4-Chloropheny)phenylmethylamine Hydrochloride |
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ID: API-9476 CAS:5267-39-0 Supplier:APIchem SMILES:Clc1ccc(C(N)c2ccccc2)cc1 ChemMol.com FORMULA: C13H12ClN
MASS: 217.6941
EXACT MASS: 217.0658271
INTERATOMIC DISTANCES
Cl 1 N 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
N 2 4.5826 0.0000
C 3 4.0000 1.0001 0.0000
C 4 3.0000 1.7321 1.0000 0.0000
C 5 4.5826 1.7321 1.0000 1.7320 0.0000
C 6 2.6458 2.0000 1.7321 1.0001 2.6458 0.0000
C 7 2.6457 2.6458 1.7320 1.0000 2.0000 1.7321
C 8 4.3589 2.6458 1.7320 2.0000 1.0000 3.0000
C 9 5.5678 2.0000 1.7320 2.6457 1.0000 3.4641
C 10 1.7321 3.0000 2.6458 1.7321 3.4641 1.0000
C 11 1.7320 3.4641 2.6457 1.7320 3.0000 2.0000
C 12 5.1961 3.4641 2.6457 2.9999 1.7320 4.0000
C 13 6.2450 3.0000 2.6457 3.4641 1.7320 4.3589
C 14 1.0000 3.6056 3.0000 2.0000 3.6055 1.7321
C 15 6.0827 3.6055 2.9999 3.6055 2.0000 4.5826
H 16 4.6200 0.8744 0.6200 1.6200 0.8743 2.2901
H 17 3.1408 1.7732 1.8397 1.4158 2.8292 0.6200
H 18 3.1407 2.8292 1.8396 1.4157 1.7732 2.2901
H 19 3.7979 2.8292 1.8396 1.7732 1.4158 2.7431
H 20 5.8193 1.7732 1.8397 2.8292 1.4158 3.5191
H 21 5.1927 0.6200 1.4158 2.2901 1.8397 2.6200
H 22 4.4187 0.6200 1.4158 1.8397 2.2901 1.7732
H 23 1.8397 3.3533 3.1408 2.2901 4.0130 1.4158
H 24 1.8396 4.0130 3.1407 2.2900 3.3533 2.6200
H 25 5.2330 4.0131 3.1408 3.3533 2.2901 4.3434
H 26 6.8428 3.3533 3.1407 4.0130 2.2901 4.8708
H 27 6.6018 4.2101 3.6200 4.2100 2.6200 5.1928
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 3.0000 1.7320 0.0000
C 10 2.0000 3.6056 4.3589 0.0000
C 11 1.0000 2.6457 4.0000 1.7321 0.0000
C 12 2.6457 1.0000 2.0000 4.5826 3.4641 0.0000
C 13 3.6055 2.0000 1.0000 5.1962 4.5826 1.7320
C 14 1.7320 3.4641 4.5826 1.0001 1.0000 4.3589
C 15 3.4641 1.7320 1.7320 5.2915 4.3589 1.0000
H 16 2.2901 1.8396 1.2346 3.2380 3.2380 2.6008
H 17 2.2901 3.3533 3.5192 1.4158 2.6200 4.3433
H 18 0.6200 1.2347 2.7431 2.6200 1.4158 2.0699
H 19 1.2346 0.6200 2.2901 3.2069 2.0699 1.4158
H 20 3.3533 2.2901 0.6201 4.4726 4.3433 2.6200
H 21 3.1408 2.8292 1.7733 3.6200 4.0131 3.5191
H 22 2.8292 3.1408 2.6200 2.7431 3.5192 4.0130
H 23 2.6200 4.2100 4.8708 0.6200 2.2901 5.1927
H 24 1.4158 2.8292 4.3433 2.2901 0.6200 3.5191
H 25 2.8292 1.4158 2.6200 4.8213 3.5192 0.6201
H 26 4.2100 2.6200 1.4158 5.7415 5.1927 2.2901
H 27 4.0130 2.2901 2.2901 5.8809 4.8708 1.4158
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.2915 0.0000
C 15 1.0000 5.1961 0.0000
H 16 2.2145 3.6200 2.7430 0.0000
H 17 4.4726 2.2901 4.8212 2.2901 0.0000
H 18 3.2069 2.2900 2.9435 2.2900 2.8059 0.0000
H 19 2.6200 2.9435 2.2901 2.1301 3.1864 0.6582
H 20 1.4158 4.8212 2.2901 1.2346 3.4641 3.1864
H 21 2.7431 4.2101 3.4849 1.0001 2.3716 3.2380
H 22 3.6200 3.4849 4.2100 1.4674 1.3800 3.1269
H 23 5.7415 1.4158 5.8808 3.7058 1.6200 3.2400
H 24 4.8212 1.4157 4.4726 3.7058 3.2400 1.6200
H 25 2.2901 4.4726 1.4158 3.1644 4.7432 2.2146
H 26 0.6200 5.8808 1.4158 2.6457 4.9340 3.8242
H 27 1.4158 5.7415 0.6201 3.3533 5.4400 3.4641
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8059 0.0000
H 21 3.1269 1.3800 0.0000
H 22 3.2380 2.3715 1.0739 0.0000
H 23 3.8242 4.9340 3.9665 3.0000 0.0000
H 24 2.2146 4.7432 4.5380 4.1077 2.8059 0.0000
H 25 1.6200 3.2401 4.1078 4.5380 5.4400 3.4641
H 26 3.2400 1.6200 3.0000 3.9665 6.2700 5.4400
H 27 2.8059 2.8060 4.0602 4.8185 6.4759 4.9340
H 25 H 26 H 27
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H 25 0.0000
H 26 2.8059 0.0000
H 27 1.6200 1.6200 0.0000
ATOMIC CHARGES
Cl 1 -0.0835412660
N 2 -0.3199782340
C 3 0.0559731523
C 4 -0.0261972206
C 5 -0.0262829255
C 6 -0.0553892986
C 7 -0.0553892986
C 8 -0.0567664384
C 9 -0.0567664384
C 10 -0.0430717962
C 11 -0.0430717962
C 12 -0.0614419827
C 13 -0.0614419827
C 14 0.0409943551
C 15 -0.0617402049
H 16 0.0558071457
H 17 0.0621319304
H 18 0.0621319304
H 19 0.0620886748
H 20 0.0620886748
H 21 0.1190694108
H 22 0.1190694108
H 23 0.0632157293
H 24 0.0632157293
H 25 0.0617671887
H 26 0.0617671887
H 27 0.0617583614
BOND ANGLES
21 2 3 HC N3 C3 119.998
2 3 4 N3 C3 Car 119.998
2 3 5 N3 C3 Car 120.001
2 3 16 N3 C3 HC 60.002
22 2 3 HC N3 C3 120.000
2 3 4 N3 C3 Car 119.998
2 3 5 N3 C3 Car 120.001
2 3 16 N3 C3 HC 60.002
3 2 21 C3 N3 HC 119.998
22 2 21 HC N3 HC 120.002
3 2 22 C3 N3 HC 120.000
21 2 22 HC N3 HC 120.002
5 3 4 Car C3 Car 120.001
3 4 6 C3 Car Car 119.998
3 4 7 C3 Car Car 120.001
16 3 4 HC C3 Car 179.974
3 4 6 C3 Car Car 119.998
3 4 7 C3 Car Car 120.001
4 3 5 Car C3 Car 120.001
3 5 8 C3 Car Car 119.999
3 5 9 C3 Car Car 120.001
16 3 5 HC C3 Car 59.999
3 5 8 C3 Car Car 119.999
3 5 9 C3 Car Car 120.001
4 3 16 Car C3 HC 179.974
5 3 16 Car C3 HC 59.999
7 4 6 Car Car Car 120.001
4 6 10 Car Car Car 119.998
4 6 17 Car Car HC 120.000
6 4 7 Car Car Car 120.001
4 7 11 Car Car Car 120.001
4 7 18 Car Car HC 119.998
9 5 8 Car Car Car 120.001
5 8 12 Car Car Car 119.999
5 8 19 Car Car HC 120.001
8 5 9 Car Car Car 120.001
5 9 13 Car Car Car 120.001
5 9 20 Car Car HC 119.997
17 6 10 HC Car Car 120.002
6 10 14 Car Car Car 119.998
6 10 23 Car Car HC 120.002
10 6 17 Car Car HC 120.002
18 7 11 HC Car Car 120.002
7 11 14 Car Car Car 120.001
7 11 24 Car Car HC 120.002
11 7 18 Car Car HC 120.002
19 8 12 HC Car Car 120.001
8 12 15 Car Car Car 120.001
8 12 25 Car Car HC 120.002
12 8 19 Car Car HC 120.001
20 9 13 HC Car Car 120.002
9 13 15 Car Car Car 119.999
9 13 26 Car Car HC 120.001
13 9 20 Car Car HC 120.002
23 10 14 HC Car Car 120.000
14 10 23 Car Car HC 120.000
24 11 14 HC Car Car 119.998
14 11 24 Car Car HC 119.998
25 12 15 HC Car Car 119.997
12 15 27 Car Car HC 119.997
15 12 25 Car Car HC 119.997
26 13 15 HC Car Car 120.001
13 15 27 Car Car HC 120.002
15 13 26 Car Car HC 120.001
TORSION ANGLES
21 2 3 4 179.974
21 2 3 5 0.026
21 2 3 16 0.026
22 2 3 4 0.026
22 2 3 5 179.974
22 2 3 16 179.974
2 3 4 6 0.026
2 3 4 7 179.974
5 3 4 6 179.974
5 3 4 7 0.026
16 3 4 6 180.000
16 3 4 7 180.000
2 3 5 8 179.974
2 3 5 9 0.026
4 3 5 8 0.026
4 3 5 9 179.974
16 3 5 8 179.974
16 3 5 9 0.026
3 4 6 10 179.974
3 4 6 17 0.026
7 4 6 10 0.026
7 4 6 17 179.974
3 4 7 11 179.974
3 4 7 18 0.026
6 4 7 11 0.026
6 4 7 18 179.974
3 5 8 12 179.974
3 5 8 19 0.026
9 5 8 12 0.026
9 5 8 19 179.974
3 5 9 13 179.974
3 5 9 20 0.026
8 5 9 13 0.026
8 5 9 20 179.974
4 6 10 14 0.026
4 6 10 23 179.974
17 6 10 14 179.974
17 6 10 23 0.026
4 7 11 14 0.026
4 7 11 24 179.974
18 7 11 14 179.974
18 7 11 24 0.026
5 8 12 15 0.026
5 8 12 25 179.974
19 8 12 15 179.974
19 8 12 25 0.026
5 9 13 15 0.026
5 9 13 26 179.974
20 9 13 15 179.974
20 9 13 26 0.026
6 10 14 1 179.974
6 10 14 11 0.026
23 10 14 1 0.026
23 10 14 11 179.974
7 11 14 1 179.974
7 11 14 10 0.026
24 11 14 1 0.026
24 11 14 10 179.974
8 12 15 13 0.026
8 12 15 27 179.974
25 12 15 13 179.974
25 12 15 27 0.026
9 13 15 12 0.026
9 13 15 27 179.974
26 13 15 12 179.974
26 13 15 27 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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