|
3-Bromoanisole |
|
|
|
ID: API-45662 CAS:2398-37-0 Supplier:APIchem SMILES:Brc1cc(OC)ccc1 ChemMol.com FORMULA: C7H7BrO
MASS: 187.0339
EXACT MASS: 185.9680268
INTERATOMIC DISTANCES
Br 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
Br 1 0.0000
O 2 3.4641 0.0000
C 3 2.6457 1.0000 0.0000
C 4 1.7320 1.7320 1.0000 0.0000
C 5 3.0000 1.7321 1.0001 1.7321 0.0000
C 6 1.0000 2.6457 1.7320 1.0000 2.0000 0.0000
C 7 2.6458 2.6458 1.7321 2.0000 1.0000 1.7321
C 8 1.7320 3.0000 2.0000 1.7320 1.7321 1.0000
C 9 4.3589 1.0001 1.7321 2.6458 2.0000 3.4641
H 10 1.8397 1.8396 1.4157 0.6200 2.2901 1.4158
H 11 3.6200 1.8397 1.4158 2.2901 0.6200 2.6200
H 12 3.1408 3.1408 2.2901 2.6200 1.4158 2.2901
H 13 1.8396 3.6200 2.6200 2.2901 2.2901 1.4158
H 14 4.1517 1.1767 1.5201 2.5121 1.4956 3.1995
H 15 4.9340 1.6200 2.2901 3.2380 2.3716 4.0130
H 16 4.6403 1.1766 2.1114 2.9083 2.5558 3.8121
C 7 C 8 C 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0001 0.0000
C 9 3.0000 3.6056 0.0000
H 10 2.6200 2.2900 2.8292 0.0000
H 11 1.4158 2.2901 1.7732 2.8059 0.0000
H 12 0.6200 1.4158 3.3533 3.2400 1.6200 0.0000
H 13 1.4158 0.6200 4.2101 2.8059 2.8059 1.6200
H 14 2.4825 3.1880 0.6200 2.8250 1.1752 2.7824
H 15 3.3533 4.0601 0.6200 3.4457 2.0000 3.6200
H 16 3.5505 4.0750 0.6200 2.9659 2.3825 3.9390
H 13 H 14 H 15 H 16
--------------------------------------------
H 13 0.0000
H 14 3.7712 0.0000
H 15 4.6469 0.8768 0.0000
H 16 4.6900 1.2399 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0501734436
O 2 -0.4950764924
C 3 0.1211438816
C 4 -0.0059851800
C 5 -0.0198873920
C 6 0.0213345911
C 7 -0.0572615511
C 8 -0.0475317669
C 9 0.0787868013
H 10 0.0665088070
H 11 0.0654009301
H 12 0.0619034657
H 13 0.0628578896
H 14 0.0659931532
H 15 0.0659931532
H 16 0.0659931532
BOND ANGLES
9 2 3 C3 O3 Car 119.998
2 3 4 O3 Car Car 120.001
2 3 5 O3 Car Car 119.998
3 2 9 Car O3 C3 119.998
2 9 14 O3 C3 HC 90.004
2 9 15 O3 C3 HC 179.974
2 9 16 O3 C3 HC 89.996
5 3 4 Car Car Car 120.001
3 4 6 Car Car Car 120.001
3 4 10 Car Car HC 119.998
4 3 5 Car Car Car 120.001
3 5 7 Car Car Car 119.998
3 5 11 Car Car HC 120.000
10 4 6 HC Car Car 120.002
4 6 8 Car Car Car 120.001
6 4 10 Car Car HC 120.002
11 5 7 HC Car Car 120.002
5 7 8 Car Car Car 119.998
5 7 12 Car Car HC 120.002
7 5 11 Car Car HC 120.002
12 7 8 HC Car Car 120.000
7 8 13 Car Car HC 119.998
8 7 12 Car Car HC 120.000
15 9 14 HC C3 HC 90.000
16 9 14 HC C3 HC 179.974
14 9 15 HC C3 HC 90.000
16 9 15 HC C3 HC 90.000
14 9 16 HC C3 HC 179.974
15 9 16 HC C3 HC 90.000
TORSION ANGLES
9 2 3 4 179.974
9 2 3 5 0.026
3 2 9 14 0.026
3 2 9 15 179.974
3 2 9 16 179.974
2 3 4 6 179.974
2 3 4 10 0.026
5 3 4 6 0.026
5 3 4 10 179.974
2 3 5 7 179.974
2 3 5 11 0.026
4 3 5 7 0.026
4 3 5 11 179.974
3 4 6 1 179.974
3 4 6 8 0.026
10 4 6 1 0.026
10 4 6 8 179.974
3 5 7 8 0.026
3 5 7 12 179.974
11 5 7 8 179.974
11 5 7 12 0.026
1 6 8 7 179.974
1 6 8 13 0.026
4 6 8 7 0.026
4 6 8 13 179.974
5 7 8 6 0.026
5 7 8 13 179.974
12 7 8 6 179.974
12 7 8 13 0.026
|