|
4-Amino-2,2-difluoro-1,3-benzodioxole |
|
|
|
ID: API-28690 CAS:106876-54-4 Supplier:APIchem SMILES:FC1(F)Oc2c(O1)cccc2N ChemMol.com FORMULA: C7H5F2NO2
MASS: 173.1169
EXACT MASS: 173.0288348
INTERATOMIC DISTANCES
F 1 F 2 O 3 O 4 N 5 C 6
------------------------------------------------------------------
F 1 0.0000
F 2 1.1756 0.0000
O 3 1.9694 1.4094 0.0000
O 4 1.4094 1.9694 1.6094 0.0000
N 5 4.1192 3.5022 2.1710 3.3393 0.0000
C 6 2.5795 2.3405 0.9941 1.6117 1.7320 0.0000
C 7 2.3405 2.5795 1.6117 0.9941 2.6457 1.0000
C 8 3.5767 3.2313 1.8228 2.5576 1.0000 1.0000
C 9 1.0000 1.0000 0.9940 0.9940 3.1210 1.6095
C 10 3.2313 3.5767 2.5576 1.8228 3.0000 1.7320
C 11 4.2137 4.0718 2.6956 2.9792 1.7320 1.7320
C 12 4.0718 4.2137 2.9792 2.6956 2.6457 2.0000
H 13 3.3670 3.8918 3.0271 1.9872 3.6200 2.2901
H 14 4.8151 4.6132 3.2152 3.5979 1.8396 2.2900
H 15 4.6132 4.8151 3.5979 3.2152 3.1407 2.6199
H 16 4.7327 4.1191 2.7901 3.9013 0.6200 2.2900
H 17 3.9389 3.1755 1.9729 3.3657 0.6201 1.8397
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.6095 2.5962 0.0000
C 10 1.0000 2.0000 2.5962 0.0000
C 11 2.0000 1.0000 3.3000 1.7320 0.0000
C 12 1.7320 1.7320 3.3000 1.0000 1.0000 0.0000
H 13 1.4158 2.6200 2.8922 0.6200 2.2901 1.4158
H 14 2.6199 1.4157 3.8842 2.2900 0.6200 1.4158
H 15 2.2900 2.2900 3.8842 1.4157 1.4158 0.6200
H 16 3.1407 1.4158 3.7333 3.3533 1.8397 2.8292
H 17 2.8292 1.4158 2.9651 3.3533 2.2901 3.1408
H 13 H 14 H 15 H 16 H 17
-------------------------------------------------------
H 13 0.0000
H 14 2.8059 0.0000
H 15 1.6199 1.6200 0.0000
H 16 3.9665 1.7320 3.2380 0.0000
H 17 3.9665 2.4522 3.6739 1.0739 0.0000
ATOMIC CHARGES
F 1 -0.1251803739
F 2 -0.1251803739
O 3 -0.3935606779
O 4 -0.3953875146
N 5 -0.3550443308
C 6 0.1931224225
C 7 0.1745021000
C 8 0.0708754007
C 9 0.5892002340
C 10 -0.0158056654
C 11 -0.0372334632
C 12 -0.0563286547
H 13 0.0655276252
H 14 0.0637085085
H 15 0.0619307472
H 16 0.1424270081
H 17 0.1424270081
BOND ANGLES
9 3 6 C3 O3 Car 108.103
3 6 7 O3 Car Car 107.848
3 6 8 O3 Car Car 132.151
6 3 9 Car O3 C3 108.103
9 4 7 C3 O3 Car 108.103
4 7 10 O3 Car Car 132.151
7 4 9 Car O3 C3 108.103
16 5 8 HC Npl Car 120.002
5 8 11 Npl Car Car 120.001
17 5 8 HC Npl Car 119.997
5 8 11 Npl Car Car 120.001
8 5 16 Car Npl HC 120.002
17 5 16 HC Npl HC 120.001
8 5 17 Car Npl HC 119.997
16 5 17 HC Npl HC 120.001
8 6 7 Car Car Car 120.001
6 7 10 Car Car Car 120.001
7 6 8 Car Car Car 120.001
6 8 11 Car Car Car 119.999
13 10 12 HC Car Car 120.001
10 12 15 Car Car HC 119.998
12 10 13 Car Car HC 120.001
14 11 12 HC Car Car 120.002
11 12 15 Car Car HC 120.002
12 11 14 Car Car HC 120.002
TORSION ANGLES
9 3 6 7 0.026
9 3 6 8 179.974
6 3 9 1 179.974
6 3 9 2 179.974
6 3 9 4 0.026
9 4 7 6 0.026
9 4 7 10 179.974
7 4 9 1 179.974
7 4 9 2 179.974
7 4 9 3 0.026
16 5 8 6 179.974
16 5 8 11 0.026
17 5 8 6 0.026
17 5 8 11 179.974
3 6 7 4 0.026
3 6 7 10 179.974
8 6 7 4 179.974
8 6 7 10 0.026
3 6 8 5 0.026
3 6 8 11 179.974
7 6 8 5 179.974
7 6 8 11 0.026
4 7 10 12 179.974
4 7 10 13 0.026
6 7 10 12 0.026
6 7 10 13 179.974
5 8 11 12 179.974
5 8 11 14 0.026
6 8 11 12 0.026
6 8 11 14 179.974
7 10 12 11 0.026
7 10 12 15 179.974
13 10 12 11 179.974
13 10 12 15 0.026
8 11 12 10 0.026
8 11 12 15 179.974
14 11 12 10 179.974
14 11 12 15 0.026
|