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4-Bromo-2,6-difluorobenzyl alcohol |
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ID: API-25969 CAS:162744-59-4 Supplier:APIchem SMILES:Brc1cc(F)c(CO)c(F)c1 ChemMol.com FORMULA: C7H5BrF2O
MASS: 223.0148
EXACT MASS: 221.9491832
INTERATOMIC DISTANCES
Br 1 F 2 F 3 O 4 C 5 C 6
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Br 1 0.0000
F 2 3.4641 0.0000
F 3 3.4641 3.4641 0.0000
O 4 4.5826 3.0000 1.7320 0.0000
C 5 3.0000 1.7320 1.7321 1.7321 0.0000
C 6 4.0000 2.0000 2.0000 1.0001 1.0000 0.0000
C 7 2.6457 1.0000 2.6458 2.6458 1.0000 1.7320
C 8 2.6458 2.6458 1.0000 2.0000 1.0001 1.7321
C 9 1.7320 1.7320 3.0000 3.4641 1.7320 2.6457
C 10 1.7321 3.0000 1.7320 3.0000 1.7321 2.6458
C 11 1.0000 2.6457 2.6458 3.6056 2.0000 3.0000
H 12 4.5875 2.1943 2.5068 1.0813 1.5967 0.6200
H 13 3.9399 1.4332 2.5068 1.5968 1.0812 0.6199
H 14 1.8396 1.8397 3.6200 4.0130 2.2900 3.1407
H 15 1.8397 3.6200 1.8397 3.3533 2.2901 3.1408
H 16 5.1927 3.3533 2.2901 0.6200 2.2901 1.4158
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7320 1.7321 1.0000 1.0001 0.0000
H 12 2.1829 2.3451 3.1512 3.2657 3.5889 0.0000
H 13 1.4155 2.0295 2.4059 2.8113 2.9560 0.7971
H 14 1.4158 2.6200 0.6200 2.2901 1.4157 3.5955
H 15 2.6200 1.4158 2.2901 0.6200 1.4158 3.7574
H 16 3.1408 2.6200 4.0131 3.6200 4.2101 1.2046
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 2.8161 0.0000
H 15 3.3700 2.8059 0.0000
H 16 1.9203 4.5380 3.9665 0.0000
ATOMIC CHARGES
Br 1 -0.0501115076
F 2 -0.2049963958
F 3 -0.2049963958
O 4 -0.3902304090
C 5 0.0481155412
C 6 0.0746514193
C 7 0.1325247552
C 8 0.1325247552
C 9 -0.0119481083
C 10 -0.0119481083
C 11 0.0233233179
H 12 0.0608913498
H 13 0.0608913498
H 14 0.0657292232
H 15 0.0657292232
H 16 0.2098499900
BOND ANGLES
16 4 6 HO O3 C3 119.998
4 6 12 O3 C3 HC 79.998
4 6 13 O3 C3 HC 160.007
6 4 16 C3 O3 HO 119.998
7 5 6 Car Car C3 120.001
5 6 12 Car C3 HC 160.004
5 6 13 Car C3 HC 79.995
8 5 6 Car Car C3 119.998
5 6 12 Car C3 HC 160.004
5 6 13 Car C3 HC 79.995
6 5 7 C3 Car Car 120.001
5 7 9 Car Car Car 120.001
8 5 7 Car Car Car 120.001
5 7 9 Car Car Car 120.001
6 5 8 C3 Car Car 119.998
5 8 10 Car Car Car 119.998
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 119.998
13 6 12 HC C3 HC 80.009
12 6 13 HC C3 HC 80.009
14 9 11 HC Car Car 119.998
11 9 14 Car Car HC 119.998
15 10 11 HC Car Car 120.000
11 10 15 Car Car HC 120.000
TORSION ANGLES
16 4 6 5 179.974
16 4 6 12 0.026
16 4 6 13 0.026
7 5 6 4 179.974
7 5 6 12 0.026
7 5 6 13 0.026
8 5 6 4 0.026
8 5 6 12 179.974
8 5 6 13 179.974
6 5 7 2 0.026
6 5 7 9 179.974
8 5 7 2 179.974
8 5 7 9 0.026
6 5 8 3 0.026
6 5 8 10 179.974
7 5 8 3 179.974
7 5 8 10 0.026
2 7 9 11 179.974
2 7 9 14 0.026
5 7 9 11 0.026
5 7 9 14 179.974
3 8 10 11 179.974
3 8 10 15 0.026
5 8 10 11 0.026
5 8 10 15 179.974
7 9 11 1 179.974
7 9 11 10 0.026
14 9 11 1 0.026
14 9 11 10 179.974
8 10 11 1 179.974
8 10 11 9 0.026
15 10 11 1 0.026
15 10 11 9 179.974
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