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3-Bromothiophene-2-carbaldehyde |
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ID: API-42872 CAS:930-96-1 Supplier:APIchem SMILES:Brc1c(scc1)C=O ChemMol.com FORMULA: C5H3BrOS
MASS: 191.0457
EXACT MASS: 189.9087977
INTERATOMIC DISTANCES
Br 1 S 2 O 3 C 4 C 5 C 6
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Br 1 0.0000
S 2 2.5876 0.0000
O 3 3.1718 2.0886 0.0000
C 4 1.7820 0.9999 1.7320 0.0000
C 5 1.0000 1.6180 2.6767 1.0000 0.0000
C 6 1.7820 1.6180 3.3318 1.6180 1.0000 0.0000
C 7 2.5876 0.9999 3.0608 1.6180 1.6180 1.0000
C 8 2.1756 1.7819 1.0000 0.9999 1.7820 2.5876
H 9 1.9763 2.2159 3.9407 2.2160 1.4537 0.6200
H 10 3.1609 1.4537 3.5405 2.2160 2.2160 1.4537
H 11 2.0050 2.3266 1.4158 1.4158 1.9172 2.8491
C 7 C 8 H 9 H 10 H 11
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C 7 0.0000
C 8 2.5875 0.0000
H 9 1.4538 3.1609 0.0000
H 10 0.6200 3.1609 1.7288 0.0000
H 11 3.0317 0.6201 3.3664 3.6317 0.0000
ATOMIC CHARGES
Br 1 -0.0490288794
S 2 -0.0929350834
O 3 -0.2951151552
C 4 0.0652453058
C 5 0.0351434372
C 6 -0.0400361865
C 7 -0.0225809492
C 8 0.1578036327
H 9 0.0634035381
H 10 0.0693751930
H 11 0.1087251468
BOND ANGLES
7 2 4 Car S2 Car 108.007
2 4 5 S2 Car Car 107.998
2 4 8 S2 Car C2 126.003
4 2 7 Car S2 Car 108.007
2 7 10 S2 Car HC 126.013
8 4 5 C2 Car Car 125.998
4 5 6 Car Car Car 107.998
5 4 8 Car Car C2 125.998
4 8 11 Car C2 HC 120.000
9 6 7 HC Car Car 126.004
6 7 10 Car Car HC 125.989
7 6 9 Car Car HC 126.004
TORSION ANGLES
7 2 4 5 0.026
7 2 4 8 179.974
4 2 7 6 0.026
4 2 7 10 179.974
2 4 5 1 179.974
2 4 5 6 0.026
8 4 5 1 0.026
8 4 5 6 179.974
2 4 8 3 0.026
2 4 8 11 179.974
5 4 8 3 179.974
5 4 8 11 0.026
1 5 6 7 179.974
1 5 6 9 0.026
4 5 6 7 0.026
4 5 6 9 179.974
5 6 7 2 0.026
5 6 7 10 179.974
9 6 7 2 179.974
9 6 7 10 0.026
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