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3,3'-Dihydroxybenzidine |
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ID: API-45606 CAS:2373-98-0 Supplier:APIchem SMILES:Oc1cc(c2cc(O)c(N)cc2)ccc1N ChemMol.com FORMULA: C12H12N2O2
MASS: 216.2359
EXACT MASS: 216.0898776
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 6.0828 0.0000
N 3 6.2450 2.0000 0.0000
N 4 2.0000 6.2450 7.0000 0.0000
C 5 3.4641 2.6458 3.0000 4.0000 0.0000
C 6 2.6457 3.4641 4.0000 3.0000 1.0000 0.0000
C 7 4.3589 1.7321 2.6457 4.5826 1.0000 1.7320
C 8 1.7320 4.3589 4.5826 2.6457 1.7320 1.0000
C 9 2.9999 3.6056 4.5826 2.6457 1.7320 1.0000
C 10 3.6055 3.0000 2.6457 4.5826 1.0000 1.7320
C 11 5.1961 1.0001 1.7320 5.5678 1.7320 2.6457
C 12 1.0000 5.1962 5.5678 1.7320 2.6457 1.7320
C 13 5.2915 1.7321 1.0000 6.0000 2.0000 3.0000
C 14 1.7320 5.2915 6.0000 1.0000 3.0000 2.0000
C 15 4.5826 2.6458 1.7320 5.5678 1.7320 2.6457
C 16 2.6457 4.5826 5.5678 1.7320 2.6457 1.7320
H 17 4.4726 1.8397 3.1408 4.4187 1.4158 1.8397
H 18 1.8397 4.4727 4.4187 3.1408 1.8397 1.4158
H 19 3.2069 3.6201 3.1408 4.4187 1.4158 1.8397
H 20 3.6200 3.2069 4.4187 3.1408 1.8397 1.4158
H 21 4.8212 3.1409 1.8397 5.9770 2.2901 3.1408
H 22 3.1408 4.8212 5.9770 1.8397 3.1408 2.2901
H 23 6.4222 2.6200 0.6200 7.3297 3.3533 4.3433
H 24 6.7056 1.7732 0.6201 7.3297 3.3533 4.3433
H 25 2.6200 6.4222 7.3297 0.6201 4.3433 3.3533
H 26 1.7732 6.7056 7.3297 0.6200 4.3433 3.3533
H 27 6.1647 0.6200 2.6200 6.1257 2.8292 3.5192
H 28 0.6201 6.1648 6.1257 2.6200 3.5192 2.8292
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 2.0000 1.7320 0.0000
C 10 1.7320 2.0000 2.6457 0.0000
C 11 1.0000 3.4641 3.0000 2.0000 0.0000
C 12 3.4641 1.0000 2.0000 3.0000 4.3589 0.0000
C 13 1.7320 3.6055 3.6055 1.7320 1.0000 4.5826
C 14 3.6055 1.7320 1.7320 3.6055 4.5826 1.0000
C 15 2.0000 3.0000 3.4641 1.0000 1.7320 4.0000
C 16 3.0000 2.0000 1.0000 3.4641 4.0000 1.7320
H 17 0.6201 2.8292 1.7733 2.2901 1.4158 3.5192
H 18 2.8292 0.6201 2.2901 1.7733 3.5192 1.4158
H 19 2.2901 1.7733 2.8292 0.6201 2.6200 2.7431
H 20 1.7733 2.2901 0.6201 2.8292 2.7431 2.6200
H 21 2.6200 3.3533 4.0130 1.4158 2.2901 4.3433
H 22 3.3533 2.6200 1.4158 4.0130 4.3433 2.2901
H 23 3.1407 4.8212 5.0104 2.8292 2.2900 5.8193
H 24 2.8292 5.0104 4.8212 3.1408 1.8397 5.9770
H 25 4.8212 3.1408 2.8292 5.0104 5.8193 2.2901
H 26 5.0104 2.8292 3.1407 4.8212 5.9770 1.8397
H 27 1.8397 4.4726 3.4849 3.3533 1.4158 5.2330
H 28 4.4726 1.8397 3.3533 3.4849 5.2330 1.4158
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 5.0000 0.0000
C 15 1.0000 4.5826 0.0000
C 16 4.5826 1.0000 4.3589 0.0000
H 17 2.2901 3.4849 2.6200 2.7431 0.0000
H 18 3.4849 2.2901 2.7431 2.6200 3.1270 0.0000
H 19 2.2901 3.4849 1.4158 3.5192 2.8060 1.3800
H 20 3.4849 2.2901 3.5192 1.4158 1.3800 2.8060
H 21 1.4158 5.0104 0.6201 4.8708 3.2401 3.0000
H 22 5.0104 1.4158 4.8708 0.6201 3.0000 3.2401
H 23 1.4158 6.3328 1.8397 5.9770 3.6739 4.5826
H 24 1.4158 6.3328 2.2901 5.8193 3.2380 4.9004
H 25 6.3328 1.4158 5.9770 1.8397 4.5826 3.6740
H 26 6.3328 1.4158 5.8193 2.2900 4.9003 3.2380
H 27 2.2901 5.2100 3.1408 4.4187 1.7320 4.6667
H 28 5.2100 2.2901 4.4187 3.1408 4.6667 1.7320
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.1270 0.0000
H 21 1.6200 4.1078 0.0000
H 22 4.1078 1.6200 5.4054 0.0000
H 23 3.2380 4.9003 1.7321 6.4201 0.0000
H 24 3.6740 4.5826 2.4523 6.1810 1.0739 0.0000
H 25 4.9004 3.2380 6.4201 1.7320 7.6953 7.6200
H 26 4.5826 3.6739 6.1810 2.4522 7.6200 7.6953
H 27 3.9666 3.0074 3.6740 4.5826 3.2400 2.3715
H 28 3.0074 3.9666 4.5826 3.6740 6.2450 6.6237
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 1.0739 0.0000
H 27 6.2450 6.6237 0.0000
H 28 3.2401 2.3716 6.3070 0.0000
ATOMIC CHARGES
O 1 -0.5049086161
O 2 -0.5049086161
N 3 -0.3551512081
N 4 -0.3551512081
C 5 -0.0142041615
C 6 -0.0142041615
C 7 -0.0106320954
C 8 -0.0106320954
C 9 -0.0520647909
C 10 -0.0520647909
C 11 0.1379616225
C 12 0.1379616225
C 13 0.0666249766
C 14 0.0666249766
C 15 -0.0369074511
C 16 -0.0369074511
H 17 0.0660651632
H 18 0.0660651632
H 19 0.0624216356
H 20 0.0624216356
H 21 0.0637235063
H 22 0.0637235063
H 23 0.1424255536
H 24 0.1424255536
H 25 0.1424255536
H 26 0.1424255536
H 27 0.2922203120
H 28 0.2922203120
BOND ANGLES
28 1 12 HO O3 Car 120.002
1 12 14 O3 Car Car 119.999
12 1 28 Car O3 HO 120.002
27 2 11 HO O3 Car 120.000
2 11 13 O3 Car Car 120.001
11 2 27 Car O3 HO 120.000
23 3 13 HC Npl Car 120.002
3 13 15 Npl Car Car 120.001
24 3 13 HC Npl Car 119.997
3 13 15 Npl Car Car 120.001
13 3 23 Car Npl HC 120.002
24 3 23 HC Npl HC 120.001
13 3 24 Car Npl HC 119.997
23 3 24 HC Npl HC 120.001
25 4 14 HC Npl Car 119.997
4 14 16 Npl Car Car 120.001
26 4 14 HC Npl Car 120.002
4 14 16 Npl Car Car 120.001
14 4 25 Car Npl HC 119.997
26 4 25 HC Npl HC 120.001
14 4 26 Car Npl HC 120.002
25 4 26 HC Npl HC 120.001
7 5 6 Car Car Car 120.001
5 6 8 Car Car Car 120.001
5 6 9 Car Car Car 120.001
10 5 6 Car Car Car 120.001
5 6 8 Car Car Car 120.001
5 6 9 Car Car Car 120.001
6 5 7 Car Car Car 120.001
5 7 11 Car Car Car 120.001
5 7 17 Car Car HC 120.002
10 5 7 Car Car Car 119.999
5 7 11 Car Car Car 120.001
5 7 17 Car Car HC 120.002
6 5 10 Car Car Car 120.001
5 10 15 Car Car Car 120.001
5 10 19 Car Car HC 120.002
7 5 10 Car Car Car 119.999
5 10 15 Car Car Car 120.001
5 10 19 Car Car HC 120.002
9 6 8 Car Car Car 119.999
6 8 12 Car Car Car 120.001
6 8 18 Car Car HC 120.002
8 6 9 Car Car Car 119.999
6 9 16 Car Car Car 120.001
6 9 20 Car Car HC 120.002
17 7 11 HC Car Car 119.997
7 11 13 Car Car Car 120.001
11 7 17 Car Car HC 119.997
18 8 12 HC Car Car 119.997
8 12 14 Car Car Car 120.001
12 8 18 Car Car HC 119.997
20 9 16 HC Car Car 119.997
9 16 22 Car Car HC 119.997
16 9 20 Car Car HC 119.997
19 10 15 HC Car Car 119.997
10 15 21 Car Car HC 119.997
15 10 19 Car Car HC 119.997
TORSION ANGLES
28 1 12 8 0.026
28 1 12 14 179.974
27 2 11 7 0.026
27 2 11 13 179.974
23 3 13 11 179.974
23 3 13 15 0.026
24 3 13 11 0.026
24 3 13 15 179.974
25 4 14 12 179.974
25 4 14 16 0.026
26 4 14 12 0.026
26 4 14 16 179.974
7 5 6 8 179.974
7 5 6 9 0.026
10 5 6 8 0.026
10 5 6 9 179.974
6 5 7 11 179.974
6 5 7 17 0.026
10 5 7 11 0.026
10 5 7 17 179.974
6 5 10 15 179.974
6 5 10 19 0.026
7 5 10 15 0.026
7 5 10 19 179.974
5 6 8 12 179.974
5 6 8 18 0.026
9 6 8 12 0.026
9 6 8 18 179.974
5 6 9 16 179.974
5 6 9 20 0.026
8 6 9 16 0.026
8 6 9 20 179.974
5 7 11 2 179.974
5 7 11 13 0.026
17 7 11 2 0.026
17 7 11 13 179.974
6 8 12 1 179.974
6 8 12 14 0.026
18 8 12 1 0.026
18 8 12 14 179.974
6 9 16 14 0.026
6 9 16 22 179.974
20 9 16 14 179.974
20 9 16 22 0.026
5 10 15 13 0.026
5 10 15 21 179.974
19 10 15 13 179.974
19 10 15 21 0.026
2 11 13 3 0.026
2 11 13 15 179.974
7 11 13 3 179.974
7 11 13 15 0.026
1 12 14 4 0.026
1 12 14 16 179.974
8 12 14 4 179.974
8 12 14 16 0.026
3 13 15 10 179.974
3 13 15 21 0.026
11 13 15 10 0.026
11 13 15 21 179.974
4 14 16 9 179.974
4 14 16 22 0.026
12 14 16 9 0.026
12 14 16 22 179.974
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