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Methyl 3-bromo-4-methylbenzoate |
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ID: API-28816 CAS:104901-43-1 Supplier:APIchem SMILES:Brc1c(ccc(c1)C(=O)OC)C ChemMol.com FORMULA: C9H9BrO2
MASS: 229.0706
EXACT MASS: 227.9785915
INTERATOMIC DISTANCES
Br 1 O 2 O 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 4.3589 0.0000
O 3 3.6055 1.7321 0.0000
C 4 1.7320 3.6056 3.6055 0.0000
C 5 2.6457 1.7321 1.7320 2.0000 0.0000
C 6 1.0000 3.4641 3.0000 1.0000 1.7320 0.0000
C 7 2.6458 3.0000 3.4641 1.0001 1.7321 1.7321
C 8 1.7320 2.6458 2.0000 1.7320 1.0000 1.0000
C 9 3.0000 2.0000 2.6458 1.7321 1.0001 2.0000
C 10 2.0000 4.5826 4.5826 1.0000 3.0000 1.7320
C 11 3.4641 1.0001 1.0000 3.0000 1.0000 2.6457
C 12 5.1962 1.0000 2.0000 4.5826 2.6458 4.3589
H 13 3.1408 3.3533 4.0130 1.4158 2.2901 2.2901
H 14 1.8397 2.8292 1.7732 2.2900 1.4157 1.4158
H 15 3.6200 1.7732 2.8292 2.2901 1.4158 2.6200
H 16 1.4955 4.7390 4.5067 1.1766 3.0634 1.5200
H 17 2.3715 5.1927 5.1927 1.6200 3.6200 2.2901
H 18 2.5558 4.5067 4.7390 1.1766 3.0634 2.1114
H 19 5.5323 1.1766 2.5559 4.7390 2.9083 4.6403
H 20 5.7415 1.6200 2.3716 5.1927 3.2380 4.9340
H 21 4.9156 1.1766 1.4956 4.5067 2.5121 4.1517
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7321 0.0000
C 10 1.7321 2.6457 2.6458 0.0000
C 11 2.6458 1.7320 1.7321 4.0000 0.0000
C 12 4.0000 3.4641 3.0000 5.5678 1.7321 0.0000
H 13 0.6200 2.6200 1.4158 1.8397 3.1408 4.3433
H 14 2.6200 0.6200 2.2901 3.1407 1.8396 3.5192
H 15 1.4158 2.2901 0.6200 3.1408 1.8397 2.7431
H 16 2.1115 2.5121 2.9083 0.6200 4.0478 5.6972
H 17 2.2901 3.2380 3.2380 0.6200 4.6200 6.1810
H 18 1.5201 2.9083 2.5121 0.6200 4.0478 5.5055
H 19 4.0478 3.8121 3.0634 5.6972 2.1115 0.6200
H 20 4.6200 4.0131 3.6200 6.1810 2.2901 0.6200
H 21 4.0478 3.1995 3.0634 5.5055 1.5201 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.6200 2.8059 0.0000
H 16 2.3470 2.9170 3.4625 0.0000
H 17 2.2901 3.7058 3.7058 0.8768 0.0000
H 18 1.4245 3.4624 2.9171 1.2400 0.8768 0.0000
H 19 4.3108 3.9475 2.6913 5.8895 6.2978 5.5678
H 20 4.9591 4.0130 3.3533 6.2978 6.7954 6.1249
H 21 4.4626 3.1552 2.9282 5.5678 6.1249 5.5127
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2400 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0499986504
O 2 -0.4644501535
O 3 -0.2449705417
C 4 -0.0364525179
C 5 0.0600443317
C 6 0.0215578867
C 7 -0.0570169838
C 8 -0.0335218518
C 9 -0.0474545376
C 10 -0.0386620214
C 11 0.3389592397
C 12 0.0819945626
H 13 0.0620732381
H 14 0.0636720749
H 15 0.0625729217
H 16 0.0277862684
H 17 0.0277862684
H 18 0.0277862684
H 19 0.0660980657
H 20 0.0660980657
H 21 0.0660980657
BOND ANGLES
12 2 11 C3 O3 C2 119.998
11 2 12 C2 O3 C3 119.998
2 12 19 O3 C3 HC 90.000
2 12 20 O3 C3 HC 179.974
2 12 21 O3 C3 HC 90.000
7 4 6 Car Car Car 120.001
4 6 8 Car Car Car 120.001
10 4 6 C3 Car Car 120.001
4 6 8 Car Car Car 120.001
6 4 7 Car Car Car 120.001
4 7 9 Car Car Car 119.998
4 7 13 Car Car HC 120.000
10 4 7 C3 Car Car 119.998
4 7 9 Car Car Car 119.998
4 7 13 Car Car HC 120.000
6 4 10 Car Car C3 120.001
4 10 16 Car C3 HC 90.000
4 10 17 Car C3 HC 179.974
4 10 18 Car C3 HC 90.000
7 4 10 Car Car C3 119.998
4 10 16 Car C3 HC 90.000
4 10 17 Car C3 HC 179.974
4 10 18 Car C3 HC 90.000
9 5 8 Car Car Car 120.001
5 8 14 Car Car HC 119.998
11 5 8 C2 Car Car 120.001
5 8 14 Car Car HC 119.998
8 5 9 Car Car Car 120.001
5 9 15 Car Car HC 120.000
11 5 9 C2 Car Car 119.998
5 9 15 Car Car HC 120.000
8 5 11 Car Car C2 120.001
9 5 11 Car Car C2 119.998
13 7 9 HC Car Car 120.002
7 9 15 Car Car HC 120.002
9 7 13 Car Car HC 120.002
17 10 16 HC C3 HC 90.000
18 10 16 HC C3 HC 179.974
16 10 17 HC C3 HC 90.000
18 10 17 HC C3 HC 90.000
16 10 18 HC C3 HC 179.974
17 10 18 HC C3 HC 90.000
20 12 19 HC C3 HC 90.000
21 12 19 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
21 12 20 HC C3 HC 90.000
19 12 21 HC C3 HC 179.974
20 12 21 HC C3 HC 90.000
TORSION ANGLES
12 2 11 3 0.026
12 2 11 5 179.974
11 2 12 19 179.974
11 2 12 20 180.000
11 2 12 21 0.026
7 4 6 1 179.974
7 4 6 8 0.026
10 4 6 1 0.026
10 4 6 8 179.974
6 4 7 9 0.026
6 4 7 13 179.974
10 4 7 9 179.974
10 4 7 13 0.026
6 4 10 16 0.026
6 4 10 17 180.000
6 4 10 18 179.974
7 4 10 16 179.974
7 4 10 17 180.000
7 4 10 18 0.026
9 5 8 6 0.026
9 5 8 14 179.974
11 5 8 6 179.974
11 5 8 14 0.026
8 5 9 7 0.026
8 5 9 15 179.974
11 5 9 7 179.974
11 5 9 15 0.026
8 5 11 2 179.974
8 5 11 3 0.026
9 5 11 2 0.026
9 5 11 3 179.974
1 6 8 5 179.974
1 6 8 14 0.026
4 6 8 5 0.026
4 6 8 14 179.974
4 7 9 5 0.026
4 7 9 15 179.974
13 7 9 5 179.974
13 7 9 15 0.026
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