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2-Bromo-4-tertbutylaniline |
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ID: API-28932 CAS:103273-01-4 Supplier:APIchem SMILES:Brc1cc(C(C)(C)C)ccc1N ChemMol.com FORMULA: C10H14BrN
MASS: 228.1289
EXACT MASS: 227.0309615
INTERATOMIC DISTANCES
Br 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
Br 1 0.0000
N 2 2.0000 0.0000
C 3 3.4641 4.0000 0.0000
C 4 2.6457 3.0000 1.0000 0.0000
C 5 4.3589 5.0000 1.0000 2.0000 0.0000
C 6 4.0576 4.1231 1.0000 1.4142 1.4142 0.0000
C 7 3.0880 4.1231 1.0000 1.4142 1.4142 2.0000
C 8 1.7320 2.6457 1.7320 1.0000 2.6457 2.3942
C 9 3.0000 2.6458 1.7321 1.0001 2.6458 1.5060
C 10 1.0000 1.7320 2.6457 1.7320 3.6055 3.1196
C 11 2.6458 1.7321 2.6458 1.7321 3.6056 2.5036
C 12 1.7320 1.0000 3.0000 2.0000 4.0000 3.1623
H 13 4.6402 5.0383 1.1766 2.0939 0.6200 1.0698
H 14 3.6233 3.5248 1.1766 1.0698 1.9038 0.6200
H 15 4.4984 4.3156 1.6200 1.9038 1.9038 0.6200
H 16 4.5352 4.7270 1.1766 1.9038 1.0698 0.6200
H 17 3.6933 4.7270 1.1766 1.9038 1.0698 2.0939
H 18 3.0021 4.3156 1.6200 1.9038 1.9038 2.6200
H 19 2.4900 3.5248 1.1766 1.0698 1.9038 2.0939
H 20 4.9340 5.6200 1.6200 2.6200 0.6200 1.9038
H 21 4.1517 5.0383 1.1766 2.0939 0.6200 1.9038
H 22 1.8397 3.1407 1.8396 1.4157 2.6008 2.6814
H 23 3.6200 3.1408 1.8397 1.4158 2.6009 1.2564
H 24 3.1408 1.8397 3.1408 2.2901 4.0601 2.8388
H 25 2.6200 0.6201 4.3433 3.3533 5.3371 4.3348
H 26 1.7732 0.6200 4.3433 3.3533 5.3371 4.5758
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.5060 0.0000
C 9 2.3942 1.7321 0.0000
C 10 2.5036 1.0000 2.0000 0.0000
C 11 3.1197 2.0000 1.0000 1.7321 0.0000
C 12 3.1623 1.7320 1.7321 1.0000 1.0001 0.0000
H 13 1.9038 2.9083 2.5121 3.8024 3.5086 4.0478
H 14 2.0939 2.0631 0.8901 2.6488 1.8848 2.5815
H 15 2.6200 2.9035 1.6788 3.5256 2.6112 3.4095
H 16 2.0939 2.8242 2.1242 3.6354 3.1229 3.7556
H 17 0.6200 2.1242 2.8243 3.1229 3.6355 3.7556
H 18 0.6200 1.6788 2.9036 2.6112 3.5257 3.4095
H 19 0.6200 0.8901 2.0632 1.8848 2.6489 2.5815
H 20 1.9038 3.2380 3.2380 4.2100 4.2101 4.6200
H 21 1.0698 2.5121 2.9083 3.5086 3.8024 4.0478
H 22 1.2564 0.6200 2.2901 1.4158 2.6200 2.2900
H 23 2.6815 2.2901 0.6200 2.6200 1.4158 2.2901
H 24 3.6974 2.6200 1.4158 2.2901 0.6200 1.4158
H 25 4.5759 3.1408 2.8292 2.2901 1.8397 1.4158
H 26 4.3348 2.8292 3.1408 1.8397 2.2901 1.4158
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.6640 0.0000
H 15 1.4142 0.8768 0.0000
H 16 0.5374 1.2400 0.8768 0.0000
H 17 1.6640 2.3532 2.6924 2.0000 0.0000
H 18 2.4531 2.6924 3.2400 2.6924 0.8768 0.0000
H 19 2.2910 2.0000 2.6924 2.3532 1.2400 0.8768
H 20 0.8768 2.4531 2.2910 1.4142 1.4142 2.2910
H 21 1.2400 2.2910 2.4531 1.6640 0.5374 1.4142
H 22 2.9813 2.4696 3.2487 3.0083 1.8543 1.2096
H 23 2.3258 0.6981 1.2096 1.8543 3.0084 3.2488
H 24 3.8896 2.2268 2.8184 3.4536 4.1880 4.1273
H 25 5.3106 3.7189 4.4440 4.9517 5.1640 4.8196
H 26 5.4346 3.9973 4.8196 5.1640 4.9517 4.4440
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.4531 0.0000
H 21 1.6640 0.8768 0.0000
H 22 0.6980 3.1407 2.3257 0.0000
H 23 2.4697 3.1408 2.9814 2.8059 0.0000
H 24 3.2512 4.6469 4.3138 3.2400 1.6200 0.0000
H 25 3.9973 5.9543 5.4346 3.6739 3.2380 1.7320
H 26 3.7189 5.9543 5.3107 3.2380 3.6739 2.4522
H 25 H 26
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H 25 0.0000
H 26 1.0739 0.0000
ATOMIC CHARGES
Br 1 -0.0483865466
N 2 -0.3571088879
C 3 -0.0126367745
C 4 -0.0408190639
C 5 -0.0560431485
C 6 -0.0560431485
C 7 -0.0560431485
C 8 -0.0422943797
C 9 -0.0562652496
C 10 0.0387508781
C 11 -0.0396955060
C 12 0.0387071074
H 13 0.0238039183
H 14 0.0238039183
H 15 0.0238039183
H 16 0.0238039183
H 17 0.0238039183
H 18 0.0238039183
H 19 0.0238039183
H 20 0.0238039183
H 21 0.0238039183
H 22 0.0632026879
H 23 0.0621039967
H 24 0.0636308445
H 25 0.1423525370
H 26 0.1423525370
BOND ANGLES
25 2 12 HC Npl Car 119.997
26 2 12 HC Npl Car 120.002
12 2 25 Car Npl HC 119.997
26 2 25 HC Npl HC 120.001
12 2 26 Car Npl HC 120.002
25 2 26 HC Npl HC 120.001
5 3 4 C3 C3 Car 179.974
3 4 8 C3 Car Car 120.001
3 4 9 C3 Car Car 119.998
6 3 4 C3 C3 Car 90.000
3 4 8 C3 Car Car 120.001
3 4 9 C3 Car Car 119.998
7 3 4 C3 C3 Car 90.000
3 4 8 C3 Car Car 120.001
3 4 9 C3 Car Car 119.998
4 3 5 Car C3 C3 179.974
3 5 13 C3 C3 HC 90.000
3 5 20 C3 C3 HC 179.974
3 5 21 C3 C3 HC 90.000
6 3 5 C3 C3 C3 90.000
3 5 13 C3 C3 HC 90.000
3 5 20 C3 C3 HC 179.974
3 5 21 C3 C3 HC 90.000
7 3 5 C3 C3 C3 90.000
3 5 13 C3 C3 HC 90.000
3 5 20 C3 C3 HC 179.974
3 5 21 C3 C3 HC 90.000
4 3 6 Car C3 C3 90.000
3 6 14 C3 C3 HC 90.000
3 6 15 C3 C3 HC 179.974
3 6 16 C3 C3 HC 90.000
5 3 6 C3 C3 C3 90.000
3 6 14 C3 C3 HC 90.000
3 6 15 C3 C3 HC 179.974
3 6 16 C3 C3 HC 90.000
7 3 6 C3 C3 C3 179.974
3 6 14 C3 C3 HC 90.000
3 6 15 C3 C3 HC 179.974
3 6 16 C3 C3 HC 90.000
4 3 7 Car C3 C3 90.000
3 7 17 C3 C3 HC 90.000
3 7 18 C3 C3 HC 179.974
3 7 19 C3 C3 HC 90.000
5 3 7 C3 C3 C3 90.000
3 7 17 C3 C3 HC 90.000
3 7 18 C3 C3 HC 179.974
3 7 19 C3 C3 HC 90.000
6 3 7 C3 C3 C3 179.974
3 7 17 C3 C3 HC 90.000
3 7 18 C3 C3 HC 179.974
3 7 19 C3 C3 HC 90.000
9 4 8 Car Car Car 120.001
4 8 10 Car Car Car 120.001
4 8 22 Car Car HC 119.998
8 4 9 Car Car Car 120.001
4 9 11 Car Car Car 119.998
4 9 23 Car Car HC 120.000
20 5 13 HC C3 HC 90.000
21 5 13 HC C3 HC 179.974
13 5 20 HC C3 HC 90.000
21 5 20 HC C3 HC 90.000
13 5 21 HC C3 HC 179.974
20 5 21 HC C3 HC 90.000
15 6 14 HC C3 HC 90.000
16 6 14 HC C3 HC 179.974
14 6 15 HC C3 HC 90.000
16 6 15 HC C3 HC 90.000
14 6 16 HC C3 HC 179.974
15 6 16 HC C3 HC 90.000
18 7 17 HC C3 HC 90.000
19 7 17 HC C3 HC 179.974
17 7 18 HC C3 HC 90.000
19 7 18 HC C3 HC 90.000
17 7 19 HC C3 HC 179.974
18 7 19 HC C3 HC 90.000
22 8 10 HC Car Car 120.002
8 10 12 Car Car Car 120.001
10 8 22 Car Car HC 120.002
23 9 11 HC Car Car 120.002
9 11 12 Car Car Car 119.998
9 11 24 Car Car HC 120.002
11 9 23 Car Car HC 120.002
24 11 12 HC Car Car 120.000
12 11 24 Car Car HC 120.000
TORSION ANGLES
25 2 12 10 179.974
25 2 12 11 0.026
26 2 12 10 0.026
26 2 12 11 179.974
5 3 4 8 180.000
5 3 4 9 180.000
6 3 4 8 179.974
6 3 4 9 0.026
7 3 4 8 0.026
7 3 4 9 179.974
4 3 5 13 180.000
4 3 5 20 180.000
4 3 5 21 180.000
6 3 5 13 0.026
6 3 5 20 180.000
6 3 5 21 179.974
7 3 5 13 179.974
7 3 5 20 180.000
7 3 5 21 0.026
4 3 6 14 0.026
4 3 6 15 180.000
4 3 6 16 179.974
5 3 6 14 179.974
5 3 6 15 180.000
5 3 6 16 0.026
7 3 6 14 180.000
7 3 6 15 180.000
7 3 6 16 180.000
4 3 7 17 179.974
4 3 7 18 180.000
4 3 7 19 0.026
5 3 7 17 0.026
5 3 7 18 180.000
5 3 7 19 179.974
6 3 7 17 180.000
6 3 7 18 180.000
6 3 7 19 180.000
3 4 8 10 179.974
3 4 8 22 0.026
9 4 8 10 0.026
9 4 8 22 179.974
3 4 9 11 179.974
3 4 9 23 0.026
8 4 9 11 0.026
8 4 9 23 179.974
4 8 10 1 179.974
4 8 10 12 0.026
22 8 10 1 0.026
22 8 10 12 179.974
4 9 11 12 0.026
4 9 11 24 179.974
23 9 11 12 179.974
23 9 11 24 0.026
1 10 12 2 0.026
1 10 12 11 179.974
8 10 12 2 179.974
8 10 12 11 0.026
9 11 12 2 179.974
9 11 12 10 0.026
24 11 12 2 0.026
24 11 12 10 179.974
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