|
3-Bromothiophene-4-boronic acid |
|
|
|
ID: API-29027 CAS:101084-76-8 Supplier:APIchem SMILES:c1scc(c1Br)[B](O)O ChemMol.com FORMULA: C4H4BBrO2S
MASS: 206.8534
EXACT MASS: 205.9208428
INTERATOMIC DISTANCES
C 1 S 2 C 3 C 4 C 5 Br 6
------------------------------------------------------------------
C 1 0.0000
S 2 0.5431 0.0000
C 3 0.8756 0.5398 0.0000
C 4 0.8734 0.8728 0.5390 0.0000
C 5 0.5410 0.8766 0.8755 0.5402 0.0000
Br 6 0.9612 1.3977 1.3958 0.9602 0.5370 0.0000
B 7 1.3966 1.3954 0.9596 0.5395 0.9616 1.1728
O 8 1.6501 1.7965 1.4420 0.9333 1.1243 1.0713
O 9 1.7970 1.6491 1.1241 0.9333 1.4431 1.7084
B 7 O 8 O 9
---------------------------------
B 7 0.0000
O 8 0.5396 0.0000
O 9 0.5375 0.9334 0.0000
ATOMIC CHARGES
C 1 0.0000000000
S 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
Br 6 0.0000000000
B 7 0.0000000000
O 8 0.0000000000
O 9 0.0000000000
BOND ANGLES
7 4 5 B2 Car Car 125.888
4 5 1 Car Car Car 107.760
4 5 6 Car Car Br 126.094
6 5 1 Br Car Car 126.146
5 1 2 Car Car S2 107.906
5 4 7 Car Car B2 125.888
4 7 8 Car B2 O3 119.746
4 7 9 Car B2 O3 120.130
1 5 6 Car Car Br 126.146
9 7 8 O3 B2 O3 120.124
8 7 9 O3 B2 O3 120.124
TORSION ANGLES
7 4 5 1 179.974
7 4 5 6 0.026
3 4 5 1 0.026
3 4 5 6 179.974
4 5 1 2 0.026
6 5 1 2 179.974
5 4 7 8 0.026
5 4 7 9 179.974
3 4 7 8 179.974
3 4 7 9 0.026
5 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
|