|
4-Methyl-3-nitroaniline |
|
|
|
ID: API-38135 CAS:119-32-4 Supplier:APIchem SMILES:[O-][N+](=O)c1c(ccc(N)c1)C ChemMol.com FORMULA: C7H8N2O2
MASS: 152.1506
EXACT MASS: 152.0585775
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7321 0.0000
N 3 1.0001 1.0000 0.0000
N 4 3.6055 4.3589 3.4641 0.0000
C 5 2.6458 2.0000 1.7320 3.0000 0.0000
C 6 1.7321 1.7320 1.0000 2.6458 1.0000 0.0000
C 7 2.0000 2.6458 1.7321 1.7320 1.7321 1.0001
C 8 3.4641 3.0000 2.6457 2.6458 1.0000 1.7320
C 9 3.0000 3.4641 2.6458 1.0000 2.0000 1.7321
C 10 3.6056 3.6055 3.0000 1.7321 1.7320 2.0000
C 11 3.0000 1.7320 2.0000 4.0000 1.0000 1.7320
H 12 1.7732 2.8292 1.8397 1.8397 2.2901 1.4158
H 13 4.0130 3.3533 3.1407 3.1408 1.4158 2.2900
H 14 4.2101 4.2100 3.6200 1.8397 2.2901 2.6200
H 15 2.4825 1.1121 1.4955 4.0477 1.1766 1.5200
H 16 3.3533 1.8396 2.3715 4.6200 1.6199 2.2900
H 17 3.5505 2.3520 2.5557 4.0478 1.1766 2.1114
H 18 4.2100 4.8708 4.0131 0.6200 3.3533 3.1408
H 19 3.4849 4.4726 3.5192 0.6200 3.3533 2.8292
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7321 0.0000
C 10 1.7321 1.0000 1.0001 0.0000
C 11 2.6458 1.7320 3.0000 2.6457 0.0000
H 12 0.6200 2.6200 1.4158 2.2901 3.1408 0.0000
H 13 2.6200 0.6200 2.2901 1.4157 1.8397 3.2400
H 14 2.2901 1.4158 1.4158 0.6200 3.1407 2.8059
H 15 2.5121 2.1114 3.0634 2.9083 0.6200 2.9170
H 16 3.2380 2.2900 3.6200 3.2379 0.6200 3.7058
H 17 2.9083 1.5200 3.0634 2.5121 0.6200 3.4624
H 18 2.2901 2.8292 1.4158 1.8397 4.3433 2.4522
H 19 1.8396 3.1408 1.4157 2.2901 4.3433 1.7320
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 1.6199 0.0000
H 15 2.3470 3.4624 0.0000
H 16 2.2901 3.7058 0.8768 0.0000
H 17 1.4245 2.9170 1.2399 0.8768 0.0000
H 18 3.2380 1.7321 4.4626 4.9591 4.3108 0.0000
H 19 3.6739 2.4522 4.3107 4.9591 4.4626 1.0739
H 19
-----------
H 19 0.0000
ATOMIC CHARGES
O 1 -0.5760314789
O 2 0.0414507535
N 3 0.0799300981
N 4 -0.3577893576
C 5 0.0267176860
C 6 0.2777494000
C 7 0.0364726492
C 8 -0.0506784911
C 9 0.0310210995
C 10 -0.0403784719
C 11 -0.0332884432
H 12 0.0703921221
H 13 0.0622870790
H 14 0.0636018339
H 15 0.0279644602
H 16 0.0279644602
H 17 0.0279644602
H 18 0.1423250704
H 19 0.1423250704
BOND ANGLES
18 4 9 HC Npl Car 120.001
4 9 10 Npl Car Car 120.001
19 4 9 HC Npl Car 119.998
4 9 10 Npl Car Car 120.001
9 4 18 Car Npl HC 120.001
19 4 18 HC Npl HC 120.002
9 4 19 Car Npl HC 119.998
18 4 19 HC Npl HC 120.002
8 5 6 Car Car Car 120.001
5 6 7 Car Car Car 120.001
11 5 6 C3 Car Car 119.999
5 6 7 Car Car Car 120.001
6 5 8 Car Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 13 Car Car HC 120.002
11 5 8 C3 Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 13 Car Car HC 120.002
6 5 11 Car Car C3 119.999
5 11 15 Car C3 HC 89.999
5 11 16 Car C3 HC 179.974
5 11 17 Car C3 HC 90.001
8 5 11 Car Car C3 120.001
5 11 15 Car C3 HC 89.999
5 11 16 Car C3 HC 179.974
5 11 17 Car C3 HC 90.001
12 7 9 HC Car Car 120.002
7 9 10 Car Car Car 119.998
9 7 12 Car Car HC 120.002
13 8 10 HC Car Car 119.998
8 10 14 Car Car HC 120.001
10 8 13 Car Car HC 119.998
16 11 15 HC C3 HC 90.000
17 11 15 HC C3 HC 179.974
15 11 16 HC C3 HC 90.000
17 11 16 HC C3 HC 90.000
15 11 17 HC C3 HC 179.974
16 11 17 HC C3 HC 90.000
TORSION ANGLES
1 3 6 5 179.974
1 3 6 7 0.026
2 3 6 5 0.026
2 3 6 7 179.974
18 4 9 7 179.974
18 4 9 10 0.026
19 4 9 7 0.026
19 4 9 10 179.974
8 5 6 3 179.974
8 5 6 7 0.026
11 5 6 3 0.026
11 5 6 7 179.974
6 5 8 10 0.026
6 5 8 13 179.974
11 5 8 10 179.974
11 5 8 13 0.026
6 5 11 15 0.026
6 5 11 16 0.026
6 5 11 17 179.974
8 5 11 15 179.974
8 5 11 16 179.974
8 5 11 17 0.026
3 6 7 9 179.974
3 6 7 12 0.026
5 6 7 9 0.026
5 6 7 12 179.974
6 7 9 4 179.974
6 7 9 10 0.026
12 7 9 4 0.026
12 7 9 10 179.974
5 8 10 9 0.026
5 8 10 14 179.974
13 8 10 9 179.974
13 8 10 14 0.026
4 9 10 8 179.974
4 9 10 14 0.026
7 9 10 8 0.026
7 9 10 14 179.974
|