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4,5-Dibromo-2-furancarboxylic acid |
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ID: CHH12008 CAS:2434-03-9 Supplier:ChemiK Co.,Ltd. SMILES:o1c(cc(c1Br)Br)C(=O)O FORMULA: C5H2Br2O3
MASS: 269.8756
EXACT MASS: 267.8370679
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 0.8938 0.0000
C 3 1.4461 0.8937 0.0000
C 4 1.4461 1.4461 0.8937 0.0000
C 5 0.8937 1.4461 1.4461 0.8937 0.0000
C 6 1.5927 0.8938 1.5927 2.3127 2.3127 0.0000
O 7 1.8667 1.5481 2.3923 2.9778 2.7356 0.8938
O 8 2.3923 1.5481 1.8667 2.7356 2.9778 0.8938
Br 9 1.5927 2.3127 2.3126 1.5926 0.8938 3.1462
Br 10 2.3127 2.3127 1.5927 0.8938 1.5927 3.1462
O 7 O 8 Br 9 Br 10
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O 7 0.0000
O 8 1.5481 0.0000
Br 9 3.4448 3.8570 0.0000
Br 10 3.8571 3.4448 1.9444 0.0000
ATOMIC CHARGES
O 1 -0.4397182965
C 2 0.2258228592
C 3 0.0546730103
C 4 0.0787611565
C 5 0.1854285101
C 6 0.4216774003
O 7 -0.2371038990
O 8 -0.2371038990
Br 9 -0.0072641321
Br 10 -0.0451727098
BOND ANGLES
5 1 2 Car O2 Car 107.996
1 2 3 O2 Car Car 108.003
1 2 6 O2 Car Cac 125.997
6 2 3 Cac Car Car 126.001
2 3 4 Car Car Car 107.999
10 4 5 Br Car Car 126.002
4 5 9 Car Car Br 125.997
2 1 5 Car O2 Car 107.996
1 5 9 O2 Car Br 126.002
8 6 7 O.co2 Cac O.co2 120.000
7 6 8 O.co2 Cac O.co2 120.000
3 2 6 Car Car Cac 126.001
2 6 7 Car Cac O.co2 119.999
2 6 8 Car Cac O.co2 120.002
5 4 10 Car Car Br 126.002
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
2 3 4 10 179.974
3 4 5 1 0.026
3 4 5 9 179.974
10 4 5 1 179.974
10 4 5 9 0.026
2 1 5 4 0.026
2 1 5 9 179.974
1 2 6 7 0.026
1 2 6 8 179.974
3 2 6 7 179.974
3 2 6 8 0.026
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