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3,5-DIMETHYL-4-CHLORO-2-FORMYLPHENOL
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ID: BP-10500
CAS:23602-63-3 Supplier:BroadPharm SMILES:c1(c(c(c(cc1O)C)Cl)C)C=O FORMULA: C9H9ClO2
MASS: 184.6196
EXACT MASS: 184.0291072
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.4435 0.0000
C 3 2.4993 1.4375 0.0000
C 4 1.4400 2.4875 2.8730 0.0000
C 5 2.9000 2.5029 1.4456 2.5008 0.0000
C 6 2.4973 2.8730 2.4875 1.4375 1.4421 0.0000
C 7 1.4333 2.4957 3.8095 2.4936 4.3333 3.8081
O 8 2.4745 3.7940 4.9738 2.8792 5.1965 4.3167
Cl 9 3.7923 2.4684 1.4234 4.2963 2.4878 3.7936
O 10 2.4878 3.7968 4.2978 1.4249 3.7923 2.4669
C 11 2.4878 1.4214 2.4648 3.7928 3.7923 4.2942
C 12 4.3167 3.7977 2.4849 3.7963 1.4167 2.4828
C 7 O 8 Cl 9 O 10 C 11 C 12
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C 7 0.0000
O 8 1.4193 0.0000
Cl 9 4.9640 6.2376 0.0000
O 10 2.8898 2.5257 5.7211 0.0000
C 11 2.8898 4.3090 2.8250 4.9750 0.0000
C 12 5.7500 6.5817 2.8814 4.9497 4.9497 0.0000
ATOMIC CHARGES
C 1 0.0779275454
C 2 -0.0052805944
C 3 0.0500320141
C 4 0.1982740679
C 5 -0.0083986059
C 6 0.0386959414
C 7 0.2370552867
O 8 -0.2830443897
Cl 9 -0.0828967418
O 10 -0.2864824975
C 11 0.0321116717
C 12 0.0320063023
BOND ANGLES
5 3 2 Car Car Car 120.482
3 2 1 Car Car Car 120.342
2 3 5 Car Car Car 120.482
3 5 6 Car Car Car 118.954
TORSION ANGLES
3 2 1 4 0.026
3 2 1 7 179.974
11 2 1 4 179.974
11 2 1 7 0.026
9 3 2 1 179.974
9 3 2 11 0.026
5 3 2 1 0.026
5 3 2 11 179.974
6 4 1 2 0.026
6 4 1 7 179.974
10 4 1 2 179.974
10 4 1 7 0.026
12 5 6 4 179.974
3 5 6 4 0.026
5 6 4 1 0.026
5 6 4 10 179.974
8 7 1 2 179.974
8 7 1 4 0.026
2 3 5 6 0.026
2 3 5 12 179.974
9 3 5 6 179.974
9 3 5 12 0.026
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