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4-Acetoxybenzaldehyde |
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ID: API-42739 CAS:878-00-2 Supplier:APIchem SMILES:O(c1ccc(cc1)C=O)C(=O)C ChemMol.com FORMULA: C9H8O3
MASS: 164.1580
EXACT MASS: 164.0473441
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
O 3 4.5826 5.1962 0.0000
C 4 1.0000 2.0000 3.6056 0.0000
C 5 3.0000 3.4641 1.7321 2.0000 0.0000
C 6 1.7321 3.0000 3.0000 1.0001 1.7321 0.0000
C 7 1.7320 1.7320 3.4641 1.0000 1.7320 1.7321
C 8 2.6458 3.6056 2.0000 1.7321 1.0001 1.0000
C 9 2.6457 2.6457 2.6458 1.7320 1.0000 2.0000
C 10 1.0000 1.0000 5.2915 1.7320 3.6055 2.6458
C 11 4.0000 4.3589 1.0001 3.0000 1.0000 2.6458
C 12 1.7320 1.7320 6.2450 2.6457 4.5826 3.4641
H 13 1.8397 3.3533 3.3533 1.4158 2.2901 0.6200
H 14 1.8396 1.2347 4.0130 1.4157 2.2900 2.2901
H 15 3.1408 4.2100 1.7732 2.2901 1.4158 1.4158
H 16 3.1407 2.8292 2.8292 2.2900 1.4157 2.6200
H 17 4.3433 4.4726 1.4158 3.3533 1.4158 3.1408
H 18 2.1114 1.5200 6.4446 2.9083 4.7390 3.8121
H 19 2.2901 2.2901 6.8428 3.2380 5.1927 4.0131
H 20 1.5200 2.1114 6.1022 2.5121 4.5067 3.1995
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7321 0.0000
C 10 2.0000 3.4641 3.0000 0.0000
C 11 2.6457 1.7321 1.7320 4.5826 0.0000
C 12 3.0000 4.3589 4.0000 1.0000 5.5678 0.0000
H 13 2.2901 1.4158 2.6200 2.8292 3.1408 3.5192
H 14 0.6200 2.6200 1.4158 1.7732 3.1407 2.7431
H 15 2.6200 0.6200 2.2901 4.0130 1.8397 4.8708
H 16 1.4158 2.2901 0.6200 3.3533 1.8396 4.3433
H 17 2.8292 2.2901 1.8397 4.8212 0.6200 5.8193
H 18 3.0634 4.6403 4.0478 1.1766 5.6972 0.6200
H 19 3.6200 4.9340 4.6200 1.6200 6.1810 0.6200
H 20 3.0634 4.1517 4.0478 1.1766 5.5055 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 1.6200 3.2400 0.0000
H 16 3.2400 1.6200 2.8059 0.0000
H 17 3.6739 3.2380 2.4522 1.7320 0.0000
H 18 3.9475 2.6913 5.1887 4.3108 5.8870 0.0000
H 19 4.0130 3.3533 5.4271 4.9591 6.4384 0.8768
H 20 3.1552 2.9282 4.6147 4.4626 5.8173 1.2400
H 19 H 20
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H 19 0.0000
H 20 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4260242436
O 2 -0.2507343157
O 3 -0.2956999519
C 4 0.1316547624
C 5 0.0144040934
C 6 -0.0185746833
C 7 -0.0185746833
C 8 -0.0480658092
C 9 -0.0480658092
C 10 0.3091961069
C 11 0.1502013657
C 12 0.0336430633
H 13 0.0654398916
H 14 0.0654398916
H 15 0.0625539221
H 16 0.0625539221
H 17 0.1081379012
H 18 0.0341715253
H 19 0.0341715253
H 20 0.0341715253
BOND ANGLES
10 1 4 C2 O3 Car 120.001
1 4 6 O3 Car Car 119.998
1 4 7 O3 Car Car 120.001
4 1 10 Car O3 C2 120.001
1 10 12 O3 C2 C3 120.001
7 4 6 Car Car Car 120.001
4 6 8 Car Car Car 119.998
4 6 13 Car Car HC 120.000
6 4 7 Car Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 14 Car Car HC 119.998
9 5 8 Car Car Car 120.001
5 8 15 Car Car HC 120.000
11 5 8 C2 Car Car 119.998
5 8 15 Car Car HC 120.000
8 5 9 Car Car Car 120.001
5 9 16 Car Car HC 119.998
11 5 9 C2 Car Car 120.001
5 9 16 Car Car HC 119.998
8 5 11 Car Car C2 119.998
5 11 17 Car C2 HC 120.002
9 5 11 Car Car C2 120.001
5 11 17 Car C2 HC 120.002
13 6 8 HC Car Car 120.002
6 8 15 Car Car HC 120.002
8 6 13 Car Car HC 120.002
14 7 9 HC Car Car 120.002
7 9 16 Car Car HC 120.002
9 7 14 Car Car HC 120.002
19 12 18 HC C3 HC 90.000
20 12 18 HC C3 HC 179.974
18 12 19 HC C3 HC 90.000
20 12 19 HC C3 HC 90.000
18 12 20 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
TORSION ANGLES
10 1 4 6 179.974
10 1 4 7 0.026
4 1 10 2 0.026
4 1 10 12 179.974
1 4 6 8 179.974
1 4 6 13 0.026
7 4 6 8 0.026
7 4 6 13 179.974
1 4 7 9 179.974
1 4 7 14 0.026
6 4 7 9 0.026
6 4 7 14 179.974
9 5 8 6 0.026
9 5 8 15 179.974
11 5 8 6 179.974
11 5 8 15 0.026
8 5 9 7 0.026
8 5 9 16 179.974
11 5 9 7 179.974
11 5 9 16 0.026
8 5 11 3 0.026
8 5 11 17 179.974
9 5 11 3 179.974
9 5 11 17 0.026
4 6 8 5 0.026
4 6 8 15 179.974
13 6 8 5 179.974
13 6 8 15 0.026
4 7 9 5 0.026
4 7 9 16 179.974
14 7 9 5 179.974
14 7 9 16 0.026
1 10 12 18 179.974
1 10 12 19 180.000
1 10 12 20 0.026
2 10 12 18 0.026
2 10 12 19 180.000
2 10 12 20 179.974
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