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2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one |
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ID: API-34985 CAS:56425-84-4 Supplier:APIchem SMILES:FC(F)(F)Oc1ccc(C(=O)C(C)C)cc1 ChemMol.com FORMULA: C11H11F3O2
MASS: 232.1990
EXACT MASS: 232.0711143
INTERATOMIC DISTANCES
F 1 F 2 F 3 O 4 O 5 C 6
------------------------------------------------------------------
F 1 0.0000
F 2 1.4142 0.0000
F 3 1.4142 2.0000 0.0000
O 4 5.5678 5.8873 4.1641 0.0000
O 5 2.0000 1.4142 1.4142 4.5826 0.0000
C 6 6.0828 5.9940 4.6981 1.7321 4.5826 0.0000
C 7 5.2915 5.3785 3.8823 1.0000 4.0000 1.0001
C 8 4.3589 4.3813 2.9671 1.7320 3.0000 1.7321
C 9 7.0000 6.9757 5.5982 2.0000 5.5678 1.0000
C 10 6.0828 5.7616 4.7754 2.6458 4.3589 1.0000
C 11 4.3589 4.0576 3.0881 2.6458 2.6458 2.0000
C 12 3.6055 3.8982 2.1918 2.0000 2.6457 2.6458
C 13 2.6457 2.3941 1.5060 3.6055 1.0000 3.6056
C 14 3.6056 3.1196 2.5036 3.4641 1.7321 3.0000
C 15 2.6457 2.9093 1.2393 3.0000 1.7320 3.4641
C 16 1.0000 1.0000 1.0000 5.0000 1.0000 5.2915
H 17 5.5285 5.3887 4.1630 1.8397 3.9755 0.6200
H 18 5.4651 5.1495 4.1672 2.5121 3.7437 1.1766
H 19 6.1647 5.7014 4.9257 3.2380 4.3318 1.6199
H 20 7.2530 7.1114 5.8730 2.5559 5.6972 1.1766
H 21 7.5792 7.5867 6.1718 2.3716 6.1810 1.6200
H 22 6.7943 6.8932 5.3812 1.4956 5.5055 1.1766
H 23 6.7009 6.3753 5.3863 2.9083 4.9754 1.1766
H 24 4.9340 4.5352 3.6933 2.8292 3.1408 1.7732
H 25 3.8242 4.3028 2.4443 1.7732 3.1407 2.8292
H 26 3.8242 3.1085 2.8890 4.0130 1.8397 3.3533
H 27 2.2146 2.7583 0.8248 3.3533 1.8396 4.0130
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7321 2.6458 0.0000
C 10 1.7321 2.0000 1.7320 0.0000
C 11 1.7321 1.0001 3.0000 1.7320 0.0000
C 12 1.7320 1.0000 3.4641 3.0000 1.7321 0.0000
C 13 3.0000 2.0000 4.5826 3.4641 1.7321 1.7320
C 14 2.6458 1.7321 4.0000 2.6457 1.0000 2.0000
C 15 2.6457 1.7320 4.3589 3.6056 2.0000 1.0000
C 16 4.5826 3.6055 6.2450 5.1962 3.4641 3.0000
H 17 0.8744 1.2347 1.6200 0.8743 1.3800 2.2146
H 18 1.5201 1.4956 2.1114 0.6200 1.1121 2.4825
H 19 2.2901 2.3716 2.2900 0.6200 1.8396 3.3533
H 20 2.1115 2.9083 0.6200 1.5200 3.0634 3.8121
H 21 2.2901 3.2380 0.6200 2.2901 3.6200 4.0131
H 22 1.5201 2.5121 0.6200 2.1114 3.0634 3.1995
H 23 2.1115 2.5559 1.5200 0.6201 2.3521 3.5506
H 24 1.8397 1.4158 2.7431 1.2347 0.6200 2.2901
H 25 1.8396 1.4157 3.5192 3.3533 2.2901 0.6200
H 26 3.1408 2.2901 4.3433 2.8292 1.4158 2.6200
H 27 3.1407 2.2900 4.8708 4.2100 2.6200 1.4158
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 1.0001 0.0000
C 15 1.0000 1.7321 0.0000
C 16 1.7320 2.6458 2.0000 0.0000
H 17 3.0074 2.3800 2.9436 4.7100 0.0000
H 18 2.8442 2.0403 3.0148 4.5762 0.6949 0.0000
H 19 3.5192 2.6008 3.8242 5.2330 1.4157 0.8768
H 20 4.7390 4.0478 4.6403 6.4446 1.7346 2.0379
H 21 5.1927 4.6200 4.9340 6.8428 2.2400 2.7145
H 22 4.5067 4.0478 4.1517 6.1022 1.7346 2.3520
H 23 4.0842 3.2567 4.2048 5.8162 1.3471 1.2400
H 24 2.2901 1.4158 2.6200 4.0130 1.1971 0.6534
H 25 2.2900 2.6200 1.4158 3.3533 2.5086 2.8995
H 26 1.4158 0.6200 2.2901 2.8292 2.7431 2.2732
H 27 1.4157 2.2901 0.6200 1.7732 3.5192 3.6260
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.9721 0.0000
H 21 2.8059 0.8768 0.0000
H 22 2.7144 1.2400 0.8768 0.0000
H 23 0.8769 1.1120 1.9720 2.0379 0.0000
H 24 1.2346 2.6913 3.3533 2.9282 1.8415 0.0000
H 25 3.7759 3.9475 4.0130 3.1552 3.8536 2.8059
H 26 2.6457 4.3108 4.9591 4.4626 3.4075 1.6200
H 27 4.4422 5.1887 5.4271 4.6147 4.8032 3.2400
H 25 H 26 H 27
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H 25 0.0000
H 26 3.2400 0.0000
H 27 1.6200 2.8059 0.0000
ATOMIC CHARGES
F 1 -0.1328109503
F 2 -0.1328109503
F 3 -0.1328109503
O 4 -0.2917823965
O 5 -0.4057410651
C 6 0.0164868614
C 7 0.1656915620
C 8 0.0178789199
C 9 -0.0556153756
C 10 -0.0556153756
C 11 -0.0477994439
C 12 -0.0477994439
C 13 0.1300368134
C 14 -0.0189622042
C 15 -0.0189622042
C 16 0.5752470663
H 17 0.0375402893
H 18 0.0236427133
H 19 0.0236427133
H 20 0.0236427133
H 21 0.0236427133
H 22 0.0236427133
H 23 0.0236427133
H 24 0.0625628167
H 25 0.0625628167
H 26 0.0654234671
H 27 0.0654234671
BOND ANGLES
16 5 13 C3 O3 Car 120.001
5 13 14 O3 Car Car 119.998
5 13 15 O3 Car Car 120.001
13 5 16 Car O3 C3 120.001
9 6 7 C3 C3 C2 119.998
6 7 8 C3 C2 Car 119.998
10 6 7 C3 C3 C2 120.001
6 7 8 C3 C2 Car 119.998
17 6 7 HC C3 C2 60.002
6 7 8 C3 C2 Car 119.998
7 6 9 C2 C3 C3 119.998
6 9 20 C3 C3 HC 90.000
6 9 21 C3 C3 HC 179.974
6 9 22 C3 C3 HC 90.000
10 6 9 C3 C3 C3 120.001
6 9 20 C3 C3 HC 90.000
6 9 21 C3 C3 HC 179.974
6 9 22 C3 C3 HC 90.000
17 6 9 HC C3 C3 179.974
6 9 20 C3 C3 HC 90.000
6 9 21 C3 C3 HC 179.974
6 9 22 C3 C3 HC 90.000
7 6 10 C2 C3 C3 120.001
6 10 18 C3 C3 HC 89.999
6 10 19 C3 C3 HC 179.974
6 10 23 C3 C3 HC 89.996
9 6 10 C3 C3 C3 120.001
6 10 18 C3 C3 HC 89.999
6 10 19 C3 C3 HC 179.974
6 10 23 C3 C3 HC 89.996
17 6 10 HC C3 C3 59.999
6 10 18 C3 C3 HC 89.999
6 10 19 C3 C3 HC 179.974
6 10 23 C3 C3 HC 89.996
7 6 17 C2 C3 HC 60.002
9 6 17 C3 C3 HC 179.974
10 6 17 C3 C3 HC 59.999
12 8 11 Car Car Car 120.001
8 11 14 Car Car Car 119.998
8 11 24 Car Car HC 120.000
11 8 12 Car Car Car 120.001
8 12 15 Car Car Car 120.001
8 12 25 Car Car HC 119.998
21 9 20 HC C3 HC 90.000
22 9 20 HC C3 HC 179.974
20 9 21 HC C3 HC 90.000
22 9 21 HC C3 HC 90.000
20 9 22 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
19 10 18 HC C3 HC 90.000
23 10 18 HC C3 HC 179.974
18 10 19 HC C3 HC 90.000
23 10 19 HC C3 HC 90.005
18 10 23 HC C3 HC 179.974
19 10 23 HC C3 HC 90.005
24 11 14 HC Car Car 120.002
11 14 26 Car Car HC 120.002
14 11 24 Car Car HC 120.002
25 12 15 HC Car Car 120.002
12 15 27 Car Car HC 120.002
15 12 25 Car Car HC 120.002
15 13 14 Car Car Car 120.001
13 14 26 Car Car HC 120.000
14 13 15 Car Car Car 120.001
13 15 27 Car Car HC 119.998
TORSION ANGLES
16 5 13 14 179.974
16 5 13 15 0.026
13 5 16 1 180.000
13 5 16 2 179.974
13 5 16 3 0.026
9 6 7 4 0.026
9 6 7 8 179.974
10 6 7 4 179.974
10 6 7 8 0.026
17 6 7 4 179.974
17 6 7 8 0.026
7 6 9 20 179.974
7 6 9 21 180.000
7 6 9 22 0.026
10 6 9 20 0.026
10 6 9 21 180.000
10 6 9 22 179.974
17 6 9 20 180.000
17 6 9 21 180.000
17 6 9 22 180.000
7 6 10 18 0.026
7 6 10 19 0.026
7 6 10 23 179.974
9 6 10 18 179.974
9 6 10 19 179.974
9 6 10 23 0.026
17 6 10 18 0.026
17 6 10 19 0.026
17 6 10 23 179.974
4 7 8 11 179.974
4 7 8 12 0.026
6 7 8 11 0.026
6 7 8 12 179.974
7 8 11 14 179.974
7 8 11 24 0.026
12 8 11 14 0.026
12 8 11 24 179.974
7 8 12 15 179.974
7 8 12 25 0.026
11 8 12 15 0.026
11 8 12 25 179.974
8 11 14 13 0.026
8 11 14 26 179.974
24 11 14 13 179.974
24 11 14 26 0.026
8 12 15 13 0.026
8 12 15 27 179.974
25 12 15 13 179.974
25 12 15 27 0.026
5 13 14 11 179.974
5 13 14 26 0.026
15 13 14 11 0.026
15 13 14 26 179.974
5 13 15 12 179.974
5 13 15 27 0.026
14 13 15 12 0.026
14 13 15 27 179.974
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