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4-Hydroxy-3-trifluoromethyl-benzoic acid methyl ester |
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ID: API-9413 CAS:115933-50-1 Supplier:APIchem SMILES:FC(F)(F)c1cc(ccc1O)C(=O)OC ChemMol.com FORMULA: C9H7F3O3
MASS: 220.1453
EXACT MASS: 220.0347287
INTERATOMIC DISTANCES
F 1 F 2 F 3 O 4 O 5 O 6
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F 1 0.0000
F 2 1.4142 0.0000
F 3 1.4142 2.0000 0.0000
O 4 2.6458 2.9094 1.2393 0.0000
O 5 5.2915 4.0664 4.8439 4.5826 0.0000
O 6 4.3589 2.9671 4.3814 4.5826 1.7321 0.0000
C 7 2.0000 1.4142 1.4142 1.7321 3.4641 3.0000
C 8 3.6055 2.5036 3.1196 3.0000 1.7320 1.7321
C 9 2.6457 1.5060 2.3942 2.6458 2.6457 2.0000
C 10 2.6457 2.3942 1.5060 1.0001 3.6055 3.6055
C 11 4.0000 3.1623 3.1623 2.6458 2.0000 2.6458
C 12 3.6055 3.1196 2.5036 1.7321 2.9999 3.4641
C 13 1.0000 1.0000 1.0000 2.0000 4.3589 3.6056
C 14 4.3589 3.0880 4.0576 4.0000 1.0000 1.0001
C 15 6.0828 4.7753 5.7616 5.5678 1.0001 2.0000
H 16 2.6009 1.2564 2.6815 3.1409 2.8292 1.7732
H 17 4.6200 3.7556 3.7556 3.1408 1.7732 2.8292
H 18 4.0601 3.6974 2.8388 1.8397 3.3533 4.0131
H 19 3.2380 3.5217 1.8239 0.6200 4.8212 5.0105
H 20 6.4560 5.1990 6.0151 5.6972 1.1766 2.5558
H 21 6.6018 5.2625 6.3431 6.1810 1.6200 2.3716
H 22 5.7523 4.3985 5.5659 5.5056 1.1767 1.4956
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 1.0000 2.0000 1.7320 0.0000
C 11 2.0000 1.0000 1.7320 1.7320 0.0000
C 12 1.7320 1.7320 2.0000 1.0000 1.0000 0.0000
C 13 1.0000 2.6457 1.7320 1.7320 3.0000 2.6457
C 14 2.6457 1.0000 1.7320 2.9999 1.7320 2.6457
C 15 4.3589 2.6458 3.4641 4.5826 3.0000 4.0000
H 16 1.4158 1.4158 0.6201 2.2901 2.2901 2.6200
H 17 2.6200 1.4158 2.2901 2.2901 0.6200 1.4158
H 18 2.2901 2.2901 2.6200 1.4158 1.4158 0.6201
H 19 2.2901 3.3533 3.1408 1.4158 2.8292 1.8397
H 20 4.6403 2.9083 3.8121 4.7390 3.0634 4.0477
H 21 4.9340 3.2380 4.0130 5.1927 3.6200 4.6200
H 22 4.1517 2.5121 3.1995 4.5067 3.0634 4.0478
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 3.4641 0.0000
C 15 5.1962 1.7321 0.0000
H 16 1.8397 1.8397 3.5191 0.0000
H 17 3.6200 1.8396 2.7431 2.8059 0.0000
H 18 3.1408 3.1408 4.3434 3.2401 1.6200 0.0000
H 19 2.6200 4.3433 5.8193 3.6740 3.2380 1.7320
H 20 5.5322 2.1114 0.6200 3.9474 2.6913 4.3108
H 21 5.7415 2.2901 0.6200 4.0130 3.3533 4.9592
H 22 4.9156 1.5201 0.6200 3.1552 2.9283 4.4626
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 5.8870 0.0000
H 21 6.4384 0.8768 0.0000
H 22 5.8173 1.2399 0.8768 0.0000
ATOMIC CHARGES
F 1 -0.1657633573
F 2 -0.1657633573
F 3 -0.1657633573
O 4 -0.5062039125
O 5 -0.4644503548
O 6 -0.2449708645
C 7 0.0968491821
C 8 0.0597431615
C 9 -0.0325853966
C 10 0.1285478808
C 11 -0.0442978045
C 12 -0.0188415254
C 13 0.4207885313
C 14 0.3389404796
C 15 0.0819945614
H 16 0.0632280776
H 17 0.0626771255
H 18 0.0654269479
H 19 0.2921497852
H 20 0.0660980657
H 21 0.0660980657
H 22 0.0660980657
BOND ANGLES
19 4 10 HO O3 Car 120.000
4 10 12 O3 Car Car 119.998
10 4 19 Car O3 HO 120.000
15 5 14 C3 O3 C2 119.998
14 5 15 C2 O3 C3 119.998
5 15 20 O3 C3 HC 89.996
5 15 21 O3 C3 HC 179.974
5 15 22 O3 C3 HC 90.004
10 7 9 Car Car Car 119.999
7 9 16 Car Car HC 120.002
13 7 9 C3 Car Car 120.001
7 9 16 Car Car HC 120.002
9 7 10 Car Car Car 119.999
7 10 12 Car Car Car 120.001
13 7 10 C3 Car Car 120.001
7 10 12 Car Car Car 120.001
9 7 13 Car Car C3 120.001
10 7 13 Car Car C3 120.001
11 8 9 Car Car Car 120.001
8 9 16 Car Car HC 119.997
14 8 9 C2 Car Car 120.001
8 9 16 Car Car HC 119.997
9 8 11 Car Car Car 120.001
8 11 12 Car Car Car 119.999
8 11 17 Car Car HC 120.001
14 8 11 C2 Car Car 119.999
8 11 12 Car Car Car 119.999
8 11 17 Car Car HC 120.001
9 8 14 Car Car C2 120.001
11 8 14 Car Car C2 119.999
17 11 12 HC Car Car 120.001
11 12 18 Car Car HC 120.002
12 11 17 Car Car HC 120.001
21 15 20 HC C3 HC 90.000
22 15 20 HC C3 HC 179.974
20 15 21 HC C3 HC 90.000
22 15 21 HC C3 HC 90.000
20 15 22 HC C3 HC 179.974
21 15 22 HC C3 HC 90.000
TORSION ANGLES
19 4 10 7 179.974
19 4 10 12 0.026
15 5 14 6 0.026
15 5 14 8 179.974
14 5 15 20 179.974
14 5 15 21 179.974
14 5 15 22 0.026
10 7 9 8 0.026
10 7 9 16 179.974
13 7 9 8 179.974
13 7 9 16 0.026
9 7 10 4 179.974
9 7 10 12 0.026
13 7 10 4 0.026
13 7 10 12 179.974
9 7 13 1 180.000
9 7 13 2 0.026
9 7 13 3 179.974
10 7 13 1 180.000
10 7 13 2 179.974
10 7 13 3 0.026
11 8 9 7 0.026
11 8 9 16 179.974
14 8 9 7 179.974
14 8 9 16 0.026
9 8 11 12 0.026
9 8 11 17 179.974
14 8 11 12 179.974
14 8 11 17 0.026
9 8 14 5 179.974
9 8 14 6 0.026
11 8 14 5 0.026
11 8 14 6 179.974
4 10 12 11 179.974
4 10 12 18 0.026
7 10 12 11 0.026
7 10 12 18 179.974
8 11 12 10 0.026
8 11 12 18 179.974
17 11 12 10 179.974
17 11 12 18 0.026
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