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(2,2-Dichlorocyclopropyl)benzene |
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ID: API-45688 CAS:2415-80-7 Supplier:APIchem SMILES:ClC1(Cl)C(C1)c1ccccc1 ChemMol.com FORMULA: C9H8Cl2
MASS: 187.0658
EXACT MASS: 186.0003056
INTERATOMIC DISTANCES
Cl 1 Cl 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
Cl 2 1.7320 0.0000
C 3 1.9318 1.4142 0.0000
C 4 1.0000 1.0000 1.0000 0.0000
C 5 1.4142 1.9318 1.0000 1.0000 0.0000
C 6 2.9093 1.9318 1.0000 1.9318 1.9318 0.0000
C 7 3.6326 2.9093 1.7320 2.7320 2.3941 1.0000
C 8 3.3858 1.9318 1.7320 2.3941 2.7320 1.0000
C 9 4.5747 3.6326 2.6457 3.6326 3.3858 1.7320
C 10 4.3813 2.9093 2.6457 3.3858 3.6326 1.7320
C 11 4.8916 3.6326 3.0000 3.8982 3.8982 2.0000
H 12 2.0289 0.9304 0.6200 1.0313 1.5038 1.0312
H 13 1.1741 2.2646 1.5967 1.2648 0.6200 2.5500
H 14 1.9934 2.4655 1.2648 1.5967 0.6200 1.9768
H 15 3.6000 3.1762 1.8396 2.8015 2.2455 1.4157
H 16 3.1866 1.5564 1.8397 2.2456 2.8015 1.4158
H 17 5.0484 4.2135 3.1407 4.1393 3.7853 2.2900
H 18 4.7624 3.1762 3.1408 3.7853 4.1394 2.2901
H 19 5.5087 4.2136 3.6200 4.5138 4.5138 2.6200
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 1.7320 1.7320 1.0000 1.0000 0.0000
H 12 1.9850 1.3659 2.7603 2.3547 2.9020 0.0000
H 13 2.9878 3.3214 3.9850 4.2409 4.5176 2.0337
H 14 2.1649 2.9046 3.1614 3.7074 3.8110 1.8684
H 15 0.6200 2.2900 1.4158 2.6199 2.2900 2.2510
H 16 2.2901 0.6201 2.6200 1.4158 2.2901 1.3063
H 17 1.4158 2.6199 0.6200 2.2900 1.4157 3.3207
H 18 2.6200 1.4158 2.2901 0.6201 1.4158 2.7688
H 19 2.2901 2.2901 1.4158 1.4158 0.6200 3.5110
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.9499 0.0000
H 15 2.7827 1.8716 0.0000
H 16 3.3397 3.0949 2.8059 0.0000
H 17 4.3598 3.4788 1.6200 3.2400 0.0000
H 18 4.7347 4.2635 3.2400 1.6200 2.8059 0.0000
H 19 5.1327 4.4090 2.8059 2.8059 1.6199 1.6200
H 19
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H 19 0.0000
ATOMIC CHARGES
Cl 1 -0.1002474827
Cl 2 -0.1002474827
C 3 0.0196712339
C 4 0.1258895523
C 5 -0.0099032898
C 6 -0.0413700054
C 7 -0.0582136032
C 8 -0.0582136032
C 9 -0.0614914210
C 10 -0.0614914210
C 11 -0.0617414757
H 12 0.0378524745
H 13 0.0300687497
H 14 0.0300687497
H 15 0.0620387740
H 16 0.0620387740
H 17 0.0617665602
H 18 0.0617665602
H 19 0.0617583564
BOND ANGLES
5 3 4 C3 C3 C3 60.001
3 4 5 C3 C3 C3 59.999
6 3 4 Car C3 C3 149.999
3 4 5 C3 C3 C3 59.999
12 3 4 HC C3 C3 75.002
3 4 5 C3 C3 C3 59.999
4 3 5 C3 C3 C3 60.001
3 5 13 C3 C3 HC 159.993
3 5 14 C3 C3 HC 100.005
6 3 5 Car C3 C3 149.999
3 5 13 C3 C3 HC 159.993
3 5 14 C3 C3 HC 100.005
12 3 5 HC C3 C3 135.003
3 5 13 C3 C3 HC 159.993
3 5 14 C3 C3 HC 100.005
4 3 6 C3 C3 Car 149.999
3 6 7 C3 Car Car 120.001
3 6 8 C3 Car Car 120.001
5 3 6 C3 C3 Car 149.999
3 6 7 C3 Car Car 120.001
3 6 8 C3 Car Car 120.001
12 3 6 HC C3 Car 74.998
3 6 7 C3 Car Car 120.001
3 6 8 C3 Car Car 120.001
4 3 12 C3 C3 HC 75.002
5 3 12 C3 C3 HC 135.003
6 3 12 Car C3 HC 74.998
14 5 13 HC C3 HC 100.002
13 5 14 HC C3 HC 100.002
8 6 7 Car Car Car 119.999
6 7 9 Car Car Car 120.001
6 7 15 Car Car HC 119.998
7 6 8 Car Car Car 119.999
6 8 10 Car Car Car 120.001
6 8 16 Car Car HC 120.002
15 7 9 HC Car Car 120.002
7 9 11 Car Car Car 120.001
7 9 17 Car Car HC 120.002
9 7 15 Car Car HC 120.002
16 8 10 HC Car Car 119.997
8 10 11 Car Car Car 120.001
8 10 18 Car Car HC 119.997
10 8 16 Car Car HC 119.997
17 9 11 HC Car Car 119.998
9 11 19 Car Car HC 120.001
11 9 17 Car Car HC 119.998
18 10 11 HC Car Car 120.002
10 11 19 Car Car HC 120.001
11 10 18 Car Car HC 120.002
TORSION ANGLES
5 3 4 1 0.026
5 3 4 2 179.974
5 3 4 5 0.026
6 3 4 1 179.974
6 3 4 2 0.026
6 3 4 5 179.974
12 3 4 1 179.974
12 3 4 2 0.026
12 3 4 5 179.974
4 3 5 4 0.026
4 3 5 13 0.026
4 3 5 14 179.974
6 3 5 4 179.974
6 3 5 13 179.974
6 3 5 14 0.026
12 3 5 4 0.026
12 3 5 13 0.026
12 3 5 14 179.974
4 3 6 7 179.974
4 3 6 8 0.026
5 3 6 7 0.026
5 3 6 8 179.974
12 3 6 7 179.974
12 3 6 8 0.026
1 4 5 3 179.974
1 4 5 13 0.026
1 4 5 14 179.974
2 4 5 3 0.026
2 4 5 13 179.974
2 4 5 14 0.026
3 4 5 3 0.026
3 4 5 13 179.974
3 4 5 14 0.026
3 6 7 9 179.974
3 6 7 15 0.026
8 6 7 9 0.026
8 6 7 15 179.974
3 6 8 10 179.974
3 6 8 16 0.026
7 6 8 10 0.026
7 6 8 16 179.974
6 7 9 11 0.026
6 7 9 17 179.974
15 7 9 11 179.974
15 7 9 17 0.026
6 8 10 11 0.026
6 8 10 18 179.974
16 8 10 11 179.974
16 8 10 18 0.026
7 9 11 10 0.026
7 9 11 19 179.974
17 9 11 10 179.974
17 9 11 19 0.026
8 10 11 9 0.026
8 10 11 19 179.974
18 10 11 9 179.974
18 10 11 19 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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