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tert-butyl 4-(bromomethyl)phenylcarbamate
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ID: Cs00240
CAS:239074-27-2 Supplier:Clousem SMILES:c1cc(ccc1CBr)NC(=O)OC(C)(C)C FORMULA: C12H16BrNO2
MASS: 286.1649
EXACT MASS: 285.0364408
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
N 7 4.0015 2.6123 1.4934 2.6123 4.0015 4.5394
O 8 6.0624 4.5394 4.0015 5.2502 6.6114 6.9502
C 9 6.9502 5.4625 5.2502 6.6149 7.8881 8.0310
C 10 8.0310 6.6114 6.6148 8.0366 9.2397 9.2373
C 11 5.8849 4.4927 4.6826 6.1740 7.2503 7.1291
C 12 8.1620 6.6433 6.1516 7.3508 8.7474 9.1000
C 13 4.5394 3.0164 2.6123 4.0071 5.2502 5.4625
O 14 4.0015 2.6123 3.0313 4.5543 5.4708 5.2502
C 15 2.5423 3.9246 4.4579 3.9247 2.5423 1.4119
Br 16 4.1937 5.4076 5.5675 4.5932 3.0729 2.7727
N 7 O 8 C 9 C 10 C 11 C 12
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N 7 0.0000
O 8 2.6379 0.0000
C 9 4.0295 1.5230 0.0000
C 10 5.4912 3.0460 1.5230 0.0000
C 11 3.8129 2.1539 1.5230 2.1539 0.0000
C 12 4.7512 2.1539 1.5230 2.1538 3.0461 0.0000
C 13 1.5230 1.5230 2.6379 4.0295 2.2936 3.6464
O 14 2.6379 2.6379 3.0460 4.0295 1.8874 4.4309
C 15 5.9513 8.3407 9.3760 10.5305 8.3972 10.4856
Br 16 7.0146 9.5655 10.7364 11.9867 9.8931 11.7179
C 13 O 14 C 15 Br 16
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C 13 0.0000
O 14 1.5230 0.0000
C 15 6.8411 6.5097 0.0000
Br 16 8.1251 8.0192 1.7826 0.0000
ATOMIC CHARGES
C 1 -0.0020705943
C 2 0.0164129831
C 3 0.0766855844
C 4 0.0164129831
C 5 -0.0020705943
C 6 -0.0106673257
N 7 -0.1424422239
O 8 -0.4405646372
C 9 0.1378876293
C 10 0.0437423227
C 11 0.0437423227
C 12 0.0437423227
C 13 0.4251976036
O 14 -0.2241852266
C 15 0.0937899260
Br 16 -0.0756130756
BOND ANGLES
7 3 4 Nam Car Car 119.999
3 4 5 Car Car Car 119.999
15 6 1 C3 Car Car 120.001
6 1 2 Car Car Car 120.001
4 3 7 Car Car Nam 119.999
3 7 13 Car Nam C2 120.001
1 6 15 Car Car C3 120.001
6 15 16 Car C3 Br 120.000
13 8 9 C2 O3 C3 119.999
8 9 10 O3 C3 C3 179.974
8 9 11 O3 C3 C3 90.000
8 9 12 O3 C3 C3 90.000
11 9 10 C3 C3 C3 90.002
12 9 10 C3 C3 C3 89.998
10 9 11 C3 C3 C3 90.002
12 9 11 C3 C3 C3 179.974
10 9 12 C3 C3 C3 89.998
11 9 12 C3 C3 C3 179.974
9 8 13 C3 O3 C2 119.999
8 13 14 O3 C2 O2 119.999
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 7 179.974
2 3 4 5 0.026
7 3 4 5 179.974
3 4 5 6 0.026
4 5 6 1 0.026
4 5 6 15 179.974
5 6 1 2 0.026
15 6 1 2 179.974
2 3 7 13 0.026
4 3 7 13 179.974
5 6 15 16 0.026
1 6 15 16 179.974
3 7 13 14 0.026
3 7 13 8 179.974
13 8 9 10 179.974
13 8 9 11 0.026
13 8 9 12 179.974
9 8 13 7 179.974
9 8 13 14 0.026
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