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4-(bromomethyl)phenyl acetic acid |
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ID: B184471 CAS:13737-36-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(=O)(Cc1ccc(cc1)CBr)O FORMULA: C9H9BrO2
MASS: 229.0706
EXACT MASS: 227.9785915
INTERATOMIC DISTANCES
C 1 O 2 C 3 C 4 O 5 C 6
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C 1 0.0000
O 2 0.7417 0.0000
C 3 0.7411 1.2843 0.0000
C 4 1.2875 1.4838 0.7468 0.0000
O 5 0.7447 1.2864 1.2875 1.9693 0.0000
C 6 2.6752 2.5667 2.2296 1.4829 3.4038 0.0000
C 7 1.4921 1.2876 1.2972 0.7500 2.2368 1.2792
C 8 1.9588 2.2192 1.2833 0.7354 2.5708 1.2879
C 9 2.2296 1.9628 1.9709 1.2894 2.9743 0.7411
C 10 2.5667 2.6683 1.9628 1.2792 3.2353 0.7417
Br 11 3.9273 3.8542 3.4038 2.6740 4.6385 1.2875
C 12 3.4038 3.2353 2.9743 2.2275 4.1381 0.7447
C 7 C 8 C 9 C 10 Br 11 C 12
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C 7 0.0000
C 8 1.2859 0.0000
C 9 0.7375 1.4875 0.0000
C 10 1.4787 0.7432 1.2843 0.0000
Br 11 2.5667 2.2291 1.9645 1.4859 0.0000
C 12 1.9604 1.9673 1.2875 1.2864 0.7411 0.0000
ATOMIC CHARGES
C 1 0.3692189699
O 2 -0.2452766575
C 3 0.1403571253
C 4 -0.0109672375
O 5 -0.2452766575
C 6 -0.0107706736
C 7 -0.0040139105
C 8 -0.0040139105
C 9 -0.0037162979
C 10 -0.0037162979
Br 11 -0.0756130811
C 12 0.0937886286
BOND ANGLES
9 6 10 Car Car Car 120.021
6 10 8 Car Car Car 120.301
10 6 9 Car Car Car 120.021
6 9 7 Car Car Car 119.795
TORSION ANGLES
4 3 1 2 0.026
4 3 1 5 179.974
7 4 3 1 0.026
8 4 3 1 179.974
12 6 10 8 179.974
9 6 10 8 0.026
9 7 4 3 179.974
9 7 4 8 0.026
10 8 4 3 179.974
10 8 4 7 0.026
6 9 7 4 0.026
6 10 8 4 0.026
11 12 6 10 0.026
11 12 6 9 179.974
10 6 9 7 0.026
12 6 9 7 179.974
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