|
2-BROMO-4-(TRIFLUOROMETHOXY)PHENOL
|
|
|
|
ID: BP-10546
Supplier:BroadPharm SMILES:C(Oc1cc(c(cc1)O)Br)(F)(F)F FORMULA: C7H4BrF3O2
MASS: 257.0047
EXACT MASS: 255.9346760
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 3.2375 0.0000
C 3 2.4784 0.9319 0.0000
O 4 0.9390 2.4703 1.6208 0.0000
C 5 1.6208 1.6167 0.9390 0.9354 0.0000
C 6 3.3705 0.9375 1.6217 2.8043 1.8689 0.0000
C 7 2.8136 1.6254 1.8833 2.4847 1.6295 0.9340
F 8 0.9349 4.0763 3.2458 1.6250 2.4769 4.2851
F 9 0.9257 3.7031 3.0959 1.7706 2.1616 3.6053
F 10 0.9261 2.9442 2.4028 1.3601 1.4655 2.8271
Br 11 4.0773 0.9390 1.6167 3.2375 2.4744 1.6259
C 12 1.8724 1.8689 1.6259 1.6238 0.9375 1.6167
O 13 4.2892 1.6295 2.4820 3.7454 2.8100 0.9412
C 7 F 8 F 9 F 10 Br 11 C 12
------------------------------------------------------------------
C 7 0.0000
F 8 3.7484 0.0000
F 9 2.8559 1.3861 0.0000
F 10 2.1033 1.7802 0.7795 0.0000
Br 11 2.4820 4.8625 4.6100 3.8628 0.0000
C 12 0.9412 2.8073 1.9894 1.2131 2.8079 0.0000
O 13 1.6167 5.2115 4.4524 3.6840 1.8833 2.4752
O 13
-----------
O 13 0.0000
ATOMIC CHARGES
C 1 0.5752827060
C 2 0.0764397736
C 3 0.0470815732
O 4 -0.4044378427
C 5 0.1475014476
C 6 0.2020169191
C 7 0.0456607275
F 8 -0.1328106048
F 9 -0.1328106048
F 10 -0.1328106048
Br 11 -0.0455708894
C 12 0.0404979313
O 13 -0.2860405318
BOND ANGLES
6 2 3 Car Car Car 120.346
2 3 5 Car Car Car 119.564
3 2 6 Car Car Car 120.346
2 6 7 Car Car Car 120.568
TORSION ANGLES
11 2 3 5 179.974
6 2 3 5 0.026
2 3 5 4 179.974
2 3 5 12 0.026
5 4 1 8 179.974
5 4 1 9 0.026
5 4 1 10 0.026
3 5 4 1 179.974
12 5 4 1 0.026
13 6 7 12 179.974
2 6 7 12 0.026
6 7 12 5 0.026
7 12 5 3 0.026
7 12 5 4 179.974
3 2 6 7 0.026
3 2 6 13 179.974
11 2 6 7 179.974
11 2 6 13 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
|