|
2-Bromo-3,5-dimethoxy-1-fluorobenzene |
|
|
|
ID: API-9465 CAS:206860-47-1 Supplier:APIchem SMILES:Fc1c(c(cc(c1)OC)OC)Br ChemMol.com FORMULA: C8H8BrFO2
MASS: 235.0503
EXACT MASS: 233.9691697
INTERATOMIC DISTANCES
F 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
F 1 0.0000
C 2 0.8251 0.0000
C 3 1.4290 0.8250 0.0000
C 4 2.1829 1.4290 0.8250 0.0000
C 5 2.4752 1.6501 1.4290 0.8250 0.0000
C 6 2.1829 1.4290 1.6499 1.4289 0.8250 0.0000
C 7 1.4290 0.8249 1.4288 1.6500 1.4290 0.8251
O 8 2.8581 2.1828 2.4750 2.1828 1.4290 0.8251
C 9 2.9748 2.4751 2.9746 2.8579 2.1828 1.4290
O 10 2.8580 2.1828 1.4290 0.8250 1.4290 2.1827
C 11 3.5964 2.8581 2.1829 1.4291 1.6501 2.4751
Br 12 1.6500 1.4290 0.8251 1.4290 2.1828 2.4750
C 7 O 8 C 9 O 10 C 11 Br 12
------------------------------------------------------------------
C 7 0.0000
O 8 1.4291 0.0000
C 9 1.6502 0.8250 0.0000
O 10 2.4750 2.8579 3.5961 0.0000
C 11 2.9747 2.9747 3.7808 0.8251 0.0000
Br 12 2.1827 3.3001 3.7807 1.6501 2.4752 0.0000
ATOMIC CHARGES
F 1 -0.2034411413
C 2 0.1522320944
C 3 0.0960166722
C 4 0.1500490256
C 5 0.0744089350
C 6 0.1440408669
C 7 0.0672179526
O 8 -0.4712484617
C 9 0.2524699338
O 10 -0.4707520119
C 11 0.2524938847
Br 12 -0.0434877502
BOND ANGLES
12 3 4 Br Car Car 119.999
3 4 5 Car Car Car 119.999
3 4 10 Car Car O3 120.002
10 4 5 O3 Car Car 119.999
4 5 6 Car Car Car 119.993
8 6 7 O3 Car Car 120.005
6 7 2 Car Car Car 120.005
7 6 8 Car Car O3 120.005
6 8 9 Car O3 C3 119.999
5 4 10 Car Car O3 119.999
4 10 11 Car O3 C3 120.005
4 3 12 Car Car Br 119.999
TORSION ANGLES
1 2 3 4 179.974
1 2 3 12 0.026
7 2 3 4 0.026
7 2 3 12 179.974
2 3 4 5 0.026
2 3 4 10 179.974
12 3 4 5 179.974
12 3 4 10 0.026
3 4 5 6 0.026
10 4 5 6 179.974
4 5 6 7 0.026
4 5 6 8 179.974
5 6 7 2 0.026
8 6 7 2 179.974
6 7 2 1 179.974
6 7 2 3 0.026
5 6 8 9 179.974
7 6 8 9 0.026
3 4 10 11 179.974
5 4 10 11 0.026
COMMENTS
|