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4'-Hydroxy-3'-methylacetophenone |
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ID: API-42724 CAS:876-02-8 Supplier:APIchem SMILES:Oc1c(cc(cc1)C(=O)C)C ChemMol.com FORMULA: C9H10O2
MASS: 150.1745
EXACT MASS: 150.0680796
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 4.5826 0.0000
C 3 1.7320 3.0000 0.0000
C 4 3.0000 1.7320 1.7320 0.0000
C 5 2.6457 2.0000 1.0000 1.0000 0.0000
C 6 1.0000 3.6055 1.0000 2.0000 1.7320 0.0000
C 7 2.6458 2.6458 2.0000 1.0001 1.7321 1.7321
C 8 1.7321 3.4641 1.7321 1.7321 2.0000 1.0001
C 9 2.0000 3.6055 1.0000 2.6457 1.7320 1.7320
C 10 4.0000 1.0000 2.6457 1.0000 1.7320 3.0000
C 11 4.5826 1.7321 3.4641 1.7321 2.6458 3.6056
H 12 3.1407 1.7732 1.4158 1.4157 0.6200 2.2900
H 13 3.1408 2.8292 2.6200 1.4158 2.2901 2.2901
H 14 1.8397 4.0130 2.2901 2.2901 2.6200 1.4158
H 15 2.5557 3.1879 1.1766 2.5121 1.5200 2.1114
H 16 2.3715 4.0601 1.6199 3.2379 2.2900 2.2900
H 17 1.4955 4.0750 1.1766 2.9083 2.1114 1.5200
H 18 4.1339 2.1115 3.1995 1.5201 2.5121 3.1880
H 19 5.0104 2.2901 4.0130 2.2901 3.2380 4.0601
H 20 5.0675 1.5201 3.8121 2.1114 2.9083 4.0750
H 21 0.6201 5.0104 2.2901 3.3533 3.1408 1.4158
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.0000 2.6458 0.0000
C 10 1.7321 2.6458 3.4641 0.0000
C 11 2.0000 3.0000 4.3589 1.0001 0.0000
H 12 2.2901 2.6200 1.8397 1.8396 2.8292 0.0000
H 13 0.6200 1.4158 3.6200 1.8397 1.7732 2.8059
H 14 1.4158 0.6200 3.1408 3.1408 3.3533 3.2400
H 15 3.0634 2.9083 0.6200 3.1995 4.1517 1.4245
H 16 3.6200 3.2380 0.6200 4.0130 4.9340 2.2901
H 17 3.0634 2.5121 0.6200 3.8121 4.6403 2.3470
H 18 1.4956 2.4825 4.1517 1.1767 0.6200 2.8250
H 19 2.3716 3.3533 4.9340 1.6200 0.6200 3.4457
H 20 2.5558 3.5505 4.6403 1.1766 0.6200 2.9659
H 21 2.8292 1.8397 2.6200 4.3433 4.8212 3.6739
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.6200 0.0000
H 15 3.6727 3.4624 0.0000
H 16 4.2400 3.7058 0.8768 0.0000
H 17 3.6727 2.9170 1.2399 0.8768 0.0000
H 18 1.1752 2.7824 4.0302 4.7520 4.3589 0.0000
H 19 2.0000 3.6200 4.7520 5.5188 5.1842 0.8768
H 20 2.3825 3.9390 4.3589 5.1842 4.9832 1.2399
H 21 3.2380 1.7320 3.1721 2.9788 2.1060 4.3206
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 5.1927 5.3469 0.0000
ATOMIC CHARGES
O 1 -0.5065052505
O 2 -0.2923557297
C 3 -0.0083674514
C 4 0.0175830887
C 5 -0.0449009476
C 6 0.1197858781
C 7 -0.0478117379
C 8 -0.0192557234
C 9 -0.0362368192
C 10 0.1601240755
C 11 -0.0014098694
H 12 0.0628254319
H 13 0.0625627021
H 14 0.0654217283
H 15 0.0278672446
H 16 0.0278672446
H 17 0.0278672446
H 18 0.0309315214
H 19 0.0309315214
H 20 0.0309315214
H 21 0.2921443268
BOND ANGLES
21 1 6 HO O3 Car 119.997
1 6 8 O3 Car Car 119.998
6 1 21 Car O3 HO 119.997
6 3 5 Car Car Car 120.001
3 5 12 Car Car HC 120.002
9 3 5 C3 Car Car 120.001
3 5 12 Car Car HC 120.002
5 3 6 Car Car Car 120.001
3 6 8 Car Car Car 120.001
9 3 6 C3 Car Car 119.999
3 6 8 Car Car Car 120.001
5 3 9 Car Car C3 120.001
3 9 15 Car C3 HC 90.001
3 9 16 Car C3 HC 179.974
3 9 17 Car C3 HC 89.999
6 3 9 Car Car C3 119.999
3 9 15 Car C3 HC 90.001
3 9 16 Car C3 HC 179.974
3 9 17 Car C3 HC 89.999
7 4 5 Car Car Car 120.001
4 5 12 Car Car HC 119.998
10 4 5 C2 Car Car 120.001
4 5 12 Car Car HC 119.998
5 4 7 Car Car Car 120.001
4 7 8 Car Car Car 119.998
4 7 13 Car Car HC 120.000
10 4 7 C2 Car Car 119.998
4 7 8 Car Car Car 119.998
4 7 13 Car Car HC 120.000
5 4 10 Car Car C2 120.001
4 10 11 Car C2 C3 119.998
7 4 10 Car Car C2 119.998
4 10 11 Car C2 C3 119.998
13 7 8 HC Car Car 120.002
7 8 14 Car Car HC 120.002
8 7 13 Car Car HC 120.002
16 9 15 HC C3 HC 90.000
17 9 15 HC C3 HC 179.974
15 9 16 HC C3 HC 90.000
17 9 16 HC C3 HC 90.000
15 9 17 HC C3 HC 179.974
16 9 17 HC C3 HC 90.000
19 11 18 HC C3 HC 90.000
20 11 18 HC C3 HC 179.974
18 11 19 HC C3 HC 90.000
20 11 19 HC C3 HC 90.000
18 11 20 HC C3 HC 179.974
19 11 20 HC C3 HC 90.000
TORSION ANGLES
21 1 6 3 179.974
21 1 6 8 0.026
6 3 5 4 0.026
6 3 5 12 179.974
9 3 5 4 179.974
9 3 5 12 0.026
5 3 6 1 179.974
5 3 6 8 0.026
9 3 6 1 0.026
9 3 6 8 179.974
5 3 9 15 0.026
5 3 9 16 179.974
5 3 9 17 179.974
6 3 9 15 179.974
6 3 9 16 0.026
6 3 9 17 0.026
7 4 5 3 0.026
7 4 5 12 179.974
10 4 5 3 179.974
10 4 5 12 0.026
5 4 7 8 0.026
5 4 7 13 179.974
10 4 7 8 179.974
10 4 7 13 0.026
5 4 10 2 0.026
5 4 10 11 179.974
7 4 10 2 179.974
7 4 10 11 0.026
1 6 8 7 179.974
1 6 8 14 0.026
3 6 8 7 0.026
3 6 8 14 179.974
4 7 8 6 0.026
4 7 8 14 179.974
13 7 8 6 179.974
13 7 8 14 0.026
2 10 11 18 179.974
2 10 11 19 0.026
2 10 11 20 0.026
4 10 11 18 0.026
4 10 11 19 179.974
4 10 11 20 179.974
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