|
Methyl 5-bromofuran-2-carboxylate |
|
|
|
ID: CHH12007 CAS:2527-99-3 Supplier:ChemiK Co.,Ltd. SMILES:o1c(ccc1Br)C(=O)OC FORMULA: C6H5BrO3
MASS: 205.0061
EXACT MASS: 203.9422060
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
C 2 0.8938 0.0000
C 3 1.4461 0.8937 0.0000
C 4 1.4461 1.4462 0.8937 0.0000
C 5 0.8937 1.4462 1.4461 0.8937 0.0000
C 6 1.5927 0.8937 1.5927 2.3127 2.3127 0.0000
O 7 2.3923 1.5480 1.8667 2.7356 2.9778 0.8938
O 8 1.8667 1.5480 2.3923 2.9778 2.7356 0.8938
Br 9 1.5926 2.3127 2.3127 1.5927 0.8937 3.1461
C 10 1.6415 1.7875 2.6780 3.0213 2.5222 1.5481
O 7 O 8 Br 9 C 10
--------------------------------------------
O 7 0.0000
O 8 1.5481 0.0000
Br 9 3.8570 3.4447 0.0000
C 10 2.3647 0.8938 3.0470 0.0000
ATOMIC CHARGES
O 1 -0.4403811971
C 2 0.2212152995
C 3 0.0479227179
C 4 0.0478388698
C 5 0.1793620909
C 6 0.3764405384
O 7 -0.2414327463
O 8 -0.4392236602
Br 9 -0.0077965495
C 10 0.2560546366
BOND ANGLES
5 1 2 Car O2 Car 108.001
1 2 3 O2 Car Car 107.992
1 2 6 O2 Car C2 126.002
6 2 3 C2 Car Car 126.006
2 3 4 Car Car Car 108.005
2 1 5 Car O2 Car 108.001
1 5 9 O2 Car Br 125.993
8 6 7 O3 C2 O2 120.000
7 6 8 O2 C2 O3 120.000
6 8 10 C2 O3 C3 120.000
3 2 6 Car Car C2 126.006
2 6 7 Car C2 O2 120.002
2 6 8 Car C2 O3 119.999
TORSION ANGLES
5 1 2 3 0.026
5 1 2 6 179.974
1 2 3 4 0.026
6 2 3 4 179.974
2 3 4 5 0.026
3 4 5 1 0.026
3 4 5 9 179.974
2 1 5 4 0.026
2 1 5 9 179.974
7 6 8 10 179.974
2 6 8 10 0.026
1 2 6 7 179.974
1 2 6 8 0.026
3 2 6 7 0.026
3 2 6 8 179.974
|