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6-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine hydrochloride |
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ID: API-28880 CAS:105655-01-4 Supplier:APIchem SMILES:Brc1cc2NCCOc2cc1 ChemMol.com FORMULA: C8H8BrNO
MASS: 214.0592
EXACT MASS: 212.9789259
INTERATOMIC DISTANCES
Br 1 O 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 4.0415 0.0000
N 3 3.4922 2.0693 0.0000
C 4 4.4241 1.8001 1.0417 0.0000
C 5 2.6458 1.7760 1.0416 1.8001 0.0000
C 6 4.6536 1.0416 1.8002 1.0416 2.0693 0.0000
C 7 3.0000 1.0416 1.7761 2.0693 1.0000 1.8001
C 8 1.7320 2.6902 1.7603 2.7088 1.0001 3.0694
C 9 2.6457 1.7603 2.6903 3.0694 1.7321 2.7088
C 10 1.0000 3.0415 2.6799 3.5322 1.7321 3.6767
C 11 1.7320 2.6799 3.0416 3.6767 2.0000 3.5322
H 12 4.6083 2.4123 1.1173 0.6200 2.0980 1.6387
H 13 5.0430 2.0980 1.6387 0.6199 2.4123 1.1172
H 14 5.2048 1.6387 2.0980 1.1172 2.5785 0.6199
H 15 5.0650 1.1173 2.4124 1.6387 2.5711 0.6200
H 16 3.5457 2.6892 0.6199 1.4559 1.4558 2.3593
H 17 1.8396 3.1850 1.8548 2.8838 1.4158 3.4192
H 18 3.1407 1.8548 3.1851 3.4192 2.2901 2.8838
H 19 1.8397 3.1709 3.6615 4.2811 2.6200 4.0793
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0001 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 1.7321 1.7320 1.0000 1.0000 0.0000
H 12 2.5711 2.8770 3.5630 3.7896 4.0707 0.0000
H 13 2.5785 3.3288 3.5692 4.1438 4.2427 0.7983
H 14 2.4123 3.5692 3.3288 4.2427 4.1438 1.5714
H 15 2.0980 3.5630 2.8770 4.0707 3.7896 2.2090
H 16 2.3299 1.8710 3.1811 2.8620 3.3912 1.2499
H 17 2.2901 0.6200 2.6200 1.4158 2.2901 2.9209
H 18 1.4158 2.6200 0.6200 2.2901 1.4158 3.9609
H 19 2.2901 2.2900 1.4157 1.4158 0.6200 4.6869
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8294 0.0000
H 15 1.5714 0.7983 0.0000
H 16 1.9647 2.5700 2.9786 0.0000
H 17 3.4915 3.8572 3.9609 1.7531 0.0000
H 18 3.8572 3.4915 2.9209 3.7142 3.2400 0.0000
H 19 4.8374 4.6965 4.2881 4.0041 2.8059 1.6199
H 19
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H 19 0.0000
ATOMIC CHARGES
Br 1 -0.0502286472
O 2 -0.4885723982
N 3 -0.3377531296
C 4 0.0434069048
C 5 0.0705462170
C 6 0.1050129975
C 7 0.1413581837
C 8 -0.0232930950
C 9 -0.0170544891
C 10 0.0198500680
C 11 -0.0441864338
H 12 0.0494536710
H 13 0.0494536710
H 14 0.0712187267
H 15 0.0712187267
H 16 0.1462896301
H 17 0.0648149535
H 18 0.0654947822
H 19 0.0629696608
BOND ANGLES
7 2 6 Car O3 C3 119.563
2 6 14 O3 C3 HC 160.299
2 6 15 O3 C3 HC 80.145
6 2 7 C3 O3 Car 119.563
2 7 9 O3 Car Car 119.120
5 3 4 Car Npl C3 119.554
3 4 6 Npl C3 C3 119.560
3 4 12 Npl C3 HC 80.140
3 4 13 Npl C3 HC 160.294
16 3 4 HC Npl C3 120.225
3 4 6 Npl C3 C3 119.560
3 4 12 Npl C3 HC 80.140
3 4 13 Npl C3 HC 160.294
4 3 5 C3 Npl Car 119.554
3 5 7 Npl Car Car 120.886
3 5 8 Npl Car Car 119.116
16 3 5 HC Npl Car 120.221
3 5 7 Npl Car Car 120.886
3 5 8 Npl Car Car 119.116
4 3 16 C3 Npl HC 120.225
5 3 16 Car Npl HC 120.221
12 4 6 HC C3 C3 160.300
4 6 14 C3 C3 HC 80.146
4 6 15 C3 C3 HC 160.300
13 4 6 HC C3 C3 80.146
4 6 14 C3 C3 HC 80.146
4 6 15 C3 C3 HC 160.300
6 4 12 C3 C3 HC 160.300
13 4 12 HC C3 HC 80.154
6 4 13 C3 C3 HC 80.146
12 4 13 HC C3 HC 80.154
8 5 7 Car Car Car 119.998
5 7 9 Car Car Car 119.998
7 5 8 Car Car Car 119.998
5 8 10 Car Car Car 120.001
5 8 17 Car Car HC 119.998
15 6 14 HC C3 HC 80.154
14 6 15 HC C3 HC 80.154
17 8 10 HC Car Car 120.001
8 10 11 Car Car Car 120.001
10 8 17 Car Car HC 120.001
18 9 11 HC Car Car 120.001
9 11 19 Car Car HC 119.998
11 9 18 Car Car HC 120.001
TORSION ANGLES
7 2 6 4 0.026
7 2 6 14 179.974
7 2 6 15 179.974
6 2 7 5 0.026
6 2 7 9 179.974
5 3 4 6 0.026
5 3 4 12 179.974
5 3 4 13 179.974
16 3 4 6 179.974
16 3 4 12 0.026
16 3 4 13 0.026
4 3 5 7 0.026
4 3 5 8 179.974
16 3 5 7 179.974
16 3 5 8 0.026
3 4 6 2 0.026
3 4 6 14 179.974
3 4 6 15 179.974
12 4 6 2 179.974
12 4 6 14 0.026
12 4 6 15 0.026
13 4 6 2 179.974
13 4 6 14 0.026
13 4 6 15 0.026
3 5 7 2 0.026
3 5 7 9 179.974
8 5 7 2 179.974
8 5 7 9 0.026
3 5 8 10 179.974
3 5 8 17 0.026
7 5 8 10 0.026
7 5 8 17 179.974
2 7 9 11 179.974
2 7 9 18 0.026
5 7 9 11 0.026
5 7 9 18 179.974
5 8 10 1 179.974
5 8 10 11 0.026
17 8 10 1 0.026
17 8 10 11 179.974
7 9 11 10 0.026
7 9 11 19 179.974
18 9 11 10 179.974
18 9 11 19 0.026
1 10 11 9 179.974
1 10 11 19 0.026
8 10 11 9 0.026
8 10 11 19 179.974
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