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4-Acetoxybenzoic acid |
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ID: API-45560 CAS:2345-34-8 Supplier:APIchem SMILES:O(c1ccc(cc1)C(=O)O)C(=O)C ChemMol.com FORMULA: C9H8O4
MASS: 180.1574
EXACT MASS: 180.0422587
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 4.5826 0.0000
O 3 4.5826 1.7321 0.0000
O 4 1.7320 5.1962 4.5826 0.0000
C 5 1.0000 3.6056 3.6055 2.0000 0.0000
C 6 3.0000 1.7321 1.7320 3.4641 2.0000 0.0000
C 7 1.7320 3.4641 3.0000 1.7320 1.0000 1.7320
C 8 1.7321 3.0000 3.4641 3.0000 1.0001 1.7321
C 9 2.6457 2.6458 2.0000 2.6457 1.7320 1.0000
C 10 2.6458 2.0000 2.6458 3.6056 1.7321 1.0001
C 11 4.0000 1.0001 1.0000 4.3589 3.0000 1.0000
C 12 1.0000 5.2915 5.0000 1.0000 1.7320 3.6055
C 13 1.7320 6.2450 6.0000 1.7320 2.6457 4.5826
H 14 1.8396 4.0130 3.3533 1.2347 1.4157 2.2900
H 15 1.8397 3.3533 4.0130 3.3533 1.4158 2.2901
H 16 3.1407 2.8292 1.7732 2.8292 2.2900 1.4157
H 17 3.1408 1.7732 2.8292 4.2100 2.2901 1.4158
H 18 2.1114 6.4446 6.0319 1.5200 2.9083 4.7390
H 19 2.2901 6.8428 6.6200 2.2901 3.2380 5.1927
H 20 1.5200 6.1022 6.0319 2.1114 2.5121 4.5067
H 21 5.1927 0.6200 1.8397 5.7415 4.2101 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 2.6457 2.6458 1.7320 1.7321 0.0000
C 12 2.0000 2.6458 3.0000 3.4641 4.5826 0.0000
C 13 3.0000 3.4641 4.0000 4.3589 5.5678 1.0000
H 14 0.6200 2.2901 1.4158 2.6200 3.1407 1.7732
H 15 2.2901 0.6200 2.6200 1.4158 3.1408 2.8292
H 16 1.4158 2.6200 0.6200 2.2901 1.8396 3.3533
H 17 2.6200 1.4158 2.2901 0.6200 1.8397 4.0130
H 18 3.0634 3.8121 4.0478 4.6403 5.6972 1.1766
H 19 3.6200 4.0131 4.6200 4.9340 6.1810 1.6200
H 20 3.0634 3.1995 4.0478 4.1517 5.5055 1.1766
H 21 4.0131 3.6200 3.1408 2.6200 1.4158 5.8809
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 2.7431 0.0000
H 15 3.5192 2.8059 0.0000
H 16 4.3433 1.6200 3.2400 0.0000
H 17 4.8708 3.2400 1.6200 2.8059 0.0000
H 18 0.6200 2.6913 3.9475 4.3108 5.1887 0.0000
H 19 0.6200 3.3533 4.0130 4.9591 5.4271 0.8768
H 20 0.6200 2.9282 3.1552 4.4626 4.6147 1.2400
H 21 6.8428 4.5380 3.9665 3.2380 2.3716 7.0254
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 7.4443 6.7128 0.0000
ATOMIC CHARGES
O 1 -0.4260242305
O 2 -0.4771244589
O 3 -0.2451308134
O 4 -0.2507343157
C 5 0.1316578692
C 6 0.0590574777
C 7 -0.0184525851
C 8 -0.0184525851
C 9 -0.0443000268
C 10 -0.0443000268
C 11 0.3368046549
C 12 0.3091961069
C 13 0.0336430633
H 14 0.0654414292
H 15 0.0654414292
H 16 0.0626771423
H 17 0.0626771423
H 18 0.0341715253
H 19 0.0341715253
H 20 0.0341715253
H 21 0.2954081512
BOND ANGLES
12 1 5 C2 O3 Car 120.001
1 5 7 O3 Car Car 120.001
1 5 8 O3 Car Car 119.998
5 1 12 Car O3 C2 120.001
1 12 13 O3 C2 C3 120.001
21 2 11 HO O3 C2 119.998
11 2 21 C2 O3 HO 119.998
8 5 7 Car Car Car 120.001
5 7 9 Car Car Car 120.001
5 7 14 Car Car HC 119.998
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 119.998
5 8 15 Car Car HC 120.000
10 6 9 Car Car Car 120.001
6 9 16 Car Car HC 119.998
11 6 9 C2 Car Car 120.001
6 9 16 Car Car HC 119.998
9 6 10 Car Car Car 120.001
6 10 17 Car Car HC 120.000
11 6 10 C2 Car Car 119.998
6 10 17 Car Car HC 120.000
9 6 11 Car Car C2 120.001
10 6 11 Car Car C2 119.998
14 7 9 HC Car Car 120.002
7 9 16 Car Car HC 120.002
9 7 14 Car Car HC 120.002
15 8 10 HC Car Car 120.002
8 10 17 Car Car HC 120.002
10 8 15 Car Car HC 120.002
19 13 18 HC C3 HC 90.000
20 13 18 HC C3 HC 179.974
18 13 19 HC C3 HC 90.000
20 13 19 HC C3 HC 90.000
18 13 20 HC C3 HC 179.974
19 13 20 HC C3 HC 90.000
TORSION ANGLES
12 1 5 7 0.026
12 1 5 8 179.974
5 1 12 4 0.026
5 1 12 13 179.974
21 2 11 3 0.026
21 2 11 6 179.974
1 5 7 9 179.974
1 5 7 14 0.026
8 5 7 9 0.026
8 5 7 14 179.974
1 5 8 10 179.974
1 5 8 15 0.026
7 5 8 10 0.026
7 5 8 15 179.974
10 6 9 7 0.026
10 6 9 16 179.974
11 6 9 7 179.974
11 6 9 16 0.026
9 6 10 8 0.026
9 6 10 17 179.974
11 6 10 8 179.974
11 6 10 17 0.026
9 6 11 2 179.974
9 6 11 3 0.026
10 6 11 2 0.026
10 6 11 3 179.974
5 7 9 6 0.026
5 7 9 16 179.974
14 7 9 6 179.974
14 7 9 16 0.026
5 8 10 6 0.026
5 8 10 17 179.974
15 8 10 6 179.974
15 8 10 17 0.026
1 12 13 18 179.974
1 12 13 19 180.000
1 12 13 20 0.026
4 12 13 18 0.026
4 12 13 19 180.000
4 12 13 20 179.974
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