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2,5-Dichloro-p-xylene |
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ID: B184382 CAS:1124-05-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cc(c(cc1C)Cl)C)Cl FORMULA: C8H8Cl2
MASS: 175.0551
EXACT MASS: 174.0003056
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.4875 0.0000
C 3 1.2915 0.7391 0.0000
C 4 0.7447 1.2900 1.4900 0.0000
C 5 1.2864 0.7468 1.2875 0.7417 0.0000
C 6 0.7411 1.2879 0.7500 1.2875 1.4859 0.0000
Cl 7 2.2333 0.7458 1.2885 1.9686 1.2894 1.9727
Cl 8 0.7417 2.2292 1.9699 1.2864 1.9634 1.2843
C 9 1.2917 1.9701 1.2956 1.9727 2.2342 0.7483
C 10 1.9614 1.2833 1.9588 1.2822 0.7375 2.2233
Cl 7 Cl 8 C 9 C 10
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Cl 7 0.0000
Cl 8 2.9750 0.0000
C 9 2.5841 1.4895 0.0000
C 10 1.4792 2.5686 2.9717 0.0000
ATOMIC CHARGES
C 1 0.0534415699
C 2 0.0534415699
C 3 0.0076536774
C 4 0.0076536774
C 5 -0.0104514531
C 6 -0.0104514531
Cl 7 -0.0825822149
Cl 8 -0.0825822149
C 9 0.0319384208
C 10 0.0319384208
BOND ANGLES
5 2 3 Car Car Car 120.111
2 3 6 Car Car Car 119.746
3 2 5 Car Car Car 120.111
2 5 4 Car Car Car 120.143
TORSION ANGLES
7 2 3 6 179.974
5 2 3 6 0.026
2 3 6 1 0.026
2 3 6 9 179.974
5 4 1 6 0.026
5 4 1 8 179.974
10 5 4 1 179.974
2 5 4 1 0.026
3 6 1 4 0.026
3 6 1 8 179.974
9 6 1 4 179.974
9 6 1 8 0.026
3 2 5 4 0.026
3 2 5 10 179.974
7 2 5 4 179.974
7 2 5 10 0.026
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