|
4-Amino-3-methyl-phenol |
|
|
|
ID: API-9386 CAS:2835-99-6 Supplier:APIchem SMILES:Oc1cc(c(N)cc1)C ChemMol.com FORMULA: C7H9NO
MASS: 123.1525
EXACT MASS: 123.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
N 2 4.0000 0.0000
C 3 2.6457 1.7320 0.0000
C 4 3.0000 1.0000 1.0000 0.0000
C 5 1.7320 2.6457 1.0000 1.7320 0.0000
C 6 2.6458 1.7321 1.7321 1.0001 2.0000 0.0000
C 7 1.0000 3.0000 1.7320 2.0000 1.0000 1.7321
C 8 3.4641 2.0000 1.0000 1.7320 1.7320 2.6458
C 9 1.7321 2.6458 2.0000 1.7321 1.7321 1.0000
H 10 1.8396 3.1407 1.4158 2.2900 0.6200 2.6200
H 11 3.1408 1.8397 2.2901 1.4158 2.6200 0.6200
H 12 3.8121 1.4955 1.1766 1.5200 2.1114 2.5121
H 13 4.0130 2.3715 1.6199 2.2900 2.2900 3.2380
H 14 3.1995 2.5557 1.1766 2.1114 1.5200 2.9083
H 15 1.8397 3.1408 2.6200 2.2901 2.2901 1.4158
H 16 4.3433 0.6201 2.2901 1.4158 3.1408 1.8397
H 17 4.3433 0.6200 1.8397 1.4158 2.8292 2.2901
H 18 0.6201 4.3433 3.1408 3.3533 2.2901 2.8292
C 7 C 8 C 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.6457 0.0000
C 9 1.0001 3.0000 0.0000
H 10 1.4157 1.8397 2.2901 0.0000
H 11 2.2901 3.1408 1.4158 3.2400 0.0000
H 12 2.9083 0.6200 3.0634 2.3470 2.9170 0.0000
H 13 3.2379 0.6200 3.6200 2.2901 3.7058 0.8768
H 14 2.5121 0.6200 3.0634 1.4245 3.4624 1.2399
H 15 1.4158 3.6200 0.6200 2.8059 1.6200 3.6727
H 16 3.3533 2.6200 2.8292 3.6739 1.7320 2.1060
H 17 3.3533 1.7732 3.1408 3.2380 2.4522 1.1752
H 18 1.4158 4.0130 1.8397 2.4522 3.2380 4.3170
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.8768 0.0000
H 15 4.2400 3.6727 0.0000
H 16 2.9788 3.1721 3.2380 0.0000
H 17 2.0000 2.3825 3.6739 1.0739 0.0000
H 18 4.5801 3.7870 1.7320 4.6200 4.7432 0.0000
ATOMIC CHARGES
O 1 -0.5067587839
N 2 -0.3577544561
C 3 -0.0263745958
C 4 0.0277150581
C 5 -0.0155279136
C 6 -0.0373468262
C 7 0.1172259548
C 8 -0.0378568075
C 9 -0.0184284070
H 10 0.0657162377
H 11 0.0637101183
H 12 0.0278122290
H 13 0.0278122290
H 14 0.0278122290
H 15 0.0654515463
H 16 0.1423302004
H 17 0.1423302004
H 18 0.2921317873
BOND ANGLES
18 1 7 HO O3 Car 119.997
1 7 9 O3 Car Car 119.998
7 1 18 Car O3 HO 119.997
16 2 4 HC Npl Car 119.997
2 4 6 Npl Car Car 119.998
17 2 4 HC Npl Car 120.002
2 4 6 Npl Car Car 119.998
4 2 16 Car Npl HC 119.997
17 2 16 HC Npl HC 120.001
4 2 17 Car Npl HC 120.002
16 2 17 HC Npl HC 120.001
5 3 4 Car Car Car 120.001
3 4 6 Car Car Car 120.001
8 3 4 C3 Car Car 119.999
3 4 6 Car Car Car 120.001
4 3 5 Car Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 10 Car Car HC 120.002
8 3 5 C3 Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 10 Car Car HC 120.002
4 3 8 Car Car C3 119.999
3 8 12 Car C3 HC 89.999
3 8 13 Car C3 HC 179.974
3 8 14 Car C3 HC 90.001
5 3 8 Car Car C3 120.001
3 8 12 Car C3 HC 89.999
3 8 13 Car C3 HC 179.974
3 8 14 Car C3 HC 90.001
10 5 7 HC Car Car 119.998
5 7 9 Car Car Car 120.001
7 5 10 Car Car HC 119.998
11 6 9 HC Car Car 120.002
6 9 15 Car Car HC 120.002
9 6 11 Car Car HC 120.002
13 8 12 HC C3 HC 90.000
14 8 12 HC C3 HC 179.974
12 8 13 HC C3 HC 90.000
14 8 13 HC C3 HC 90.000
12 8 14 HC C3 HC 179.974
13 8 14 HC C3 HC 90.000
TORSION ANGLES
18 1 7 5 179.974
18 1 7 9 0.026
16 2 4 3 179.974
16 2 4 6 0.026
17 2 4 3 0.026
17 2 4 6 179.974
5 3 4 2 179.974
5 3 4 6 0.026
8 3 4 2 0.026
8 3 4 6 179.974
4 3 5 7 0.026
4 3 5 10 179.974
8 3 5 7 179.974
8 3 5 10 0.026
4 3 8 12 0.026
4 3 8 13 0.026
4 3 8 14 179.974
5 3 8 12 179.974
5 3 8 13 179.974
5 3 8 14 0.026
2 4 6 9 179.974
2 4 6 11 0.026
3 4 6 9 0.026
3 4 6 11 179.974
3 5 7 1 179.974
3 5 7 9 0.026
10 5 7 1 0.026
10 5 7 9 179.974
4 6 9 7 0.026
4 6 9 15 179.974
11 6 9 7 179.974
11 6 9 15 0.026
1 7 9 6 179.974
1 7 9 15 0.026
5 7 9 6 0.026
5 7 9 15 179.974
|