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Methyl 4-bromo-3-nitrobenzoate |
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ID: API-45581 CAS:2363-16-8 Supplier:APIchem SMILES:Brc1c([N+](=O)[O-])cc(cc1)C(=O)OC ChemMol.com FORMULA: C8H6BrNO4
MASS: 260.0415
EXACT MASS: 258.9480197
INTERATOMIC DISTANCES
Br 1 O 2 O 3 O 4 O 5 N 6
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Br 1 0.0000
O 2 4.5826 0.0000
O 3 4.5826 1.7320 0.0000
O 4 3.0000 4.5826 3.4641 0.0000
O 5 1.7320 5.1962 4.5826 1.7321 0.0000
N 6 2.0000 4.3589 3.6056 1.0001 1.0000 0.0000
C 7 3.0000 1.7320 1.7320 3.0000 3.4641 2.6458
C 8 1.7320 3.4641 3.0000 1.7321 1.7320 1.0000
C 9 2.6458 2.6457 2.0000 2.0000 2.6458 1.7321
C 10 2.6457 2.0000 2.6458 3.6056 3.6055 3.0000
C 11 1.0000 3.6056 3.6055 2.6458 2.0000 1.7320
C 12 1.7320 3.0000 3.4641 3.4641 3.0000 2.6457
C 13 4.0000 1.0000 1.0000 3.6055 4.3589 3.4641
C 14 5.5677 1.0000 2.0000 5.2915 6.0828 5.1962
H 15 3.1408 2.8292 1.7732 1.7732 2.8292 1.8397
H 16 3.1407 1.7733 2.8292 4.2101 4.2100 3.6200
H 17 1.8397 3.3533 4.0130 4.0130 3.3533 3.1407
H 18 5.6972 1.1766 2.5558 5.7166 6.3723 5.5322
H 19 6.1810 1.6200 2.3716 5.7745 6.6487 5.7415
H 20 5.5055 1.1766 1.4956 4.9081 5.8449 4.9156
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 1.0001 0.0000
C 10 1.0001 2.0000 1.7321 0.0000
C 11 2.0000 1.0000 1.7321 1.7320 0.0000
C 12 1.7321 1.7320 2.0000 1.0000 1.0000 0.0000
C 13 1.0000 2.6458 1.7320 1.7321 3.0000 2.6458
C 14 2.6457 4.3589 3.4641 3.0000 4.5826 4.0000
H 15 1.4158 1.4158 0.6200 2.2901 2.2901 2.6200
H 16 1.4158 2.6200 2.2901 0.6200 2.2901 1.4158
H 17 2.2901 2.2900 2.6200 1.4157 1.4158 0.6200
H 18 2.9083 4.6403 3.8121 3.0634 4.7390 4.0477
H 19 3.2380 4.9341 4.0130 3.6201 5.1928 4.6201
H 20 2.5121 4.1517 3.1995 3.0634 4.5067 4.0478
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
H 15 1.8397 3.5191 0.0000
H 16 1.8397 2.7431 2.8059 0.0000
H 17 3.1408 4.3433 3.2400 1.6199 0.0000
H 18 2.1114 0.6200 3.9474 2.6913 4.3107 0.0000
H 19 2.2901 0.6201 4.0131 3.3533 4.9592 0.8769
H 20 1.5200 0.6200 3.1552 2.9283 4.4626 1.2399
H 19 H 20
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H 19 0.0000
H 20 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0432913781
O 2 -0.4644485244
O 3 -0.2449679307
O 4 -0.5760104083
O 5 0.0414772035
N 6 0.0807713452
C 7 0.0654543046
C 8 0.2877241768
C 9 0.0306880154
C 10 -0.0462975950
C 11 0.0948311704
C 12 -0.0404298171
C 13 0.3391414532
C 14 0.0819945723
H 15 0.0693766617
H 16 0.0626020005
H 17 0.0630905525
H 18 0.0660980657
H 19 0.0660980657
H 20 0.0660980657
BOND ANGLES
14 2 13 C3 O3 C2 120.001
13 2 14 C2 O3 C3 120.001
2 14 18 O3 C3 HC 89.999
2 14 19 O3 C3 HC 179.974
2 14 20 O3 C3 HC 90.001
10 7 9 Car Car Car 119.998
7 9 15 Car Car HC 120.002
13 7 9 C2 Car Car 120.001
7 9 15 Car Car HC 120.002
9 7 10 Car Car Car 119.998
7 10 12 Car Car Car 120.001
7 10 16 Car Car HC 119.998
13 7 10 C2 Car Car 120.001
7 10 12 Car Car Car 120.001
7 10 16 Car Car HC 119.998
9 7 13 Car Car C2 120.001
10 7 13 Car Car C2 120.001
11 8 9 Car Car Car 120.001
8 9 15 Car Car HC 120.000
9 8 11 Car Car Car 120.001
8 11 12 Car Car Car 120.001
16 10 12 HC Car Car 120.001
10 12 17 Car Car HC 119.998
12 10 16 Car Car HC 120.001
19 14 18 HC C3 HC 90.005
20 14 18 HC C3 HC 179.974
18 14 19 HC C3 HC 90.005
20 14 19 HC C3 HC 89.995
18 14 20 HC C3 HC 179.974
19 14 20 HC C3 HC 89.995
TORSION ANGLES
14 2 13 3 0.026
14 2 13 7 179.974
13 2 14 18 179.974
13 2 14 19 0.026
13 2 14 20 0.026
4 6 8 9 0.026
4 6 8 11 179.974
5 6 8 9 179.974
5 6 8 11 0.026
10 7 9 8 0.026
10 7 9 15 179.974
13 7 9 8 179.974
13 7 9 15 0.026
9 7 10 12 0.026
9 7 10 16 179.974
13 7 10 12 179.974
13 7 10 16 0.026
9 7 13 2 179.974
9 7 13 3 0.026
10 7 13 2 0.026
10 7 13 3 179.974
6 8 9 7 179.974
6 8 9 15 0.026
11 8 9 7 0.026
11 8 9 15 179.974
6 8 11 1 0.026
6 8 11 12 179.974
9 8 11 1 179.974
9 8 11 12 0.026
7 10 12 11 0.026
7 10 12 17 179.974
16 10 12 11 179.974
16 10 12 17 0.026
1 11 12 10 179.974
1 11 12 17 0.026
8 11 12 10 0.026
8 11 12 17 179.974
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