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(S)-1-(4-Cyanophenyl)ethanol |
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ID: API-29038 CAS:101219-71-0 Supplier:APIchem SMILES:O[C@H](c1ccc(cc1)C#N)C ChemMol.com FORMULA: C9H9NO
MASS: 147.1739
EXACT MASS: 147.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 5.5678 0.0000
C 3 1.0000 5.0000 0.0000
C 4 1.7320 4.0000 1.0000 0.0000
C 5 2.0000 3.6055 1.7320 1.0000 0.0000
C 6 2.6457 3.6055 1.7320 1.0000 1.7320 0.0000
C 7 1.7320 5.5678 1.0000 1.7320 2.6457 2.0000
C 8 3.0000 2.6457 2.6457 1.7320 1.0000 2.0000
C 9 3.4641 2.6457 2.6457 1.7320 2.0000 1.0000
C 10 3.6055 2.0000 3.0000 2.0000 1.7320 1.7320
C 11 4.5826 1.0000 4.0000 3.0000 2.6457 2.6457
H 12 0.8743 5.6200 0.6200 1.6200 2.2901 2.2901
H 13 1.7733 4.0601 1.8397 1.4158 0.6201 2.2901
H 14 2.8291 4.0601 1.8396 1.4157 2.2900 0.6200
H 15 1.5200 6.0624 1.1766 2.1114 2.9083 2.5558
H 16 2.2900 5.9770 1.6199 2.2900 3.2379 2.3716
H 17 2.1114 5.1005 1.1766 1.5200 2.5121 1.4956
H 18 3.3533 2.6009 3.1408 2.2901 1.4158 2.6200
H 19 4.0130 2.6008 3.1407 2.2900 2.6199 1.4158
H 20 0.6200 6.1810 1.4158 2.2901 2.6200 3.1407
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 3.4641 0.0000
C 9 3.0000 1.7320 0.0000
C 10 3.6055 1.0000 1.0000 0.0000
C 11 4.5826 1.7320 1.7320 1.0000 0.0000
H 12 0.8743 3.2380 3.2380 3.6200 4.6200 0.0000
H 13 2.8292 1.4158 2.6200 2.2901 3.1408 2.2901
H 14 1.7732 2.6199 1.4158 2.2900 3.1407 2.2900
H 15 0.6200 3.8121 3.5505 4.0750 5.0675 0.6949
H 16 0.6200 4.0130 3.3533 4.0601 5.0104 1.4157
H 17 0.6200 3.1995 2.4825 3.1879 4.1339 1.3470
H 18 4.0130 0.6201 2.2901 1.4158 1.8397 3.7058
H 19 3.3533 2.2900 0.6200 1.4157 1.8396 3.7058
H 20 1.8396 3.6200 4.0130 4.2100 5.1927 1.0000
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 2.9659 2.3825 0.0000
H 16 3.4457 2.0000 0.8768 0.0000
H 17 2.8250 1.1752 1.2399 0.8768 0.0000
H 18 1.6200 3.2400 4.3170 4.5801 3.7870 0.0000
H 19 3.2400 1.6200 3.9390 3.6200 2.7824 2.8059
H 20 2.3716 3.2379 1.4244 2.2900 2.3470 3.9665
H 19 H 20
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H 19 0.0000
H 20 4.5379 0.0000
ATOMIC CHARGES
O 1 -0.3874563952
N 2 -0.1908691522
C 3 0.0773680256
C 4 -0.0193417448
C 5 -0.0549200956
C 6 -0.0549200956
C 7 -0.0347592576
C 8 -0.0440143931
C 9 -0.0440143931
C 10 0.0517936222
C 11 0.0991535741
H 12 0.0640587290
H 13 0.0621471031
H 14 0.0621471031
H 15 0.0257744896
H 16 0.0257744896
H 17 0.0257744896
H 18 0.0630425646
H 19 0.0630425646
H 20 0.2102187720
BOND ANGLES
4 3 1 Car C3 O3 120.001
3 1 20 C3 O3 HO 120.001
7 3 1 C3 C3 O3 119.999
3 1 20 C3 O3 HO 120.001
12 3 1 HC C3 O3 59.999
3 1 20 C3 O3 HO 120.001
1 3 4 O3 C3 Car 120.001
3 4 5 C3 Car Car 120.001
3 4 6 C3 Car Car 120.001
7 3 4 C3 C3 Car 120.001
3 4 5 C3 Car Car 120.001
3 4 6 C3 Car Car 120.001
12 3 4 HC C3 Car 179.974
3 4 5 C3 Car Car 120.001
3 4 6 C3 Car Car 120.001
1 3 7 O3 C3 C3 119.999
3 7 15 C3 C3 HC 89.999
3 7 16 C3 C3 HC 179.974
3 7 17 C3 C3 HC 90.001
4 3 7 Car C3 C3 120.001
3 7 15 C3 C3 HC 89.999
3 7 16 C3 C3 HC 179.974
3 7 17 C3 C3 HC 90.001
12 3 7 HC C3 C3 59.999
3 7 15 C3 C3 HC 89.999
3 7 16 C3 C3 HC 179.974
3 7 17 C3 C3 HC 90.001
1 3 12 O3 C3 HC 59.999
4 3 12 Car C3 HC 179.974
7 3 12 C3 C3 HC 59.999
6 4 5 Car Car Car 119.999
4 5 8 Car Car Car 120.001
4 5 13 Car Car HC 120.002
5 4 6 Car Car Car 119.999
4 6 9 Car Car Car 120.001
4 6 14 Car Car HC 119.998
13 5 8 HC Car Car 119.997
5 8 10 Car Car Car 120.001
5 8 18 Car Car HC 119.997
8 5 13 Car Car HC 119.997
14 6 9 HC Car Car 120.002
6 9 10 Car Car Car 120.001
6 9 19 Car Car HC 120.002
9 6 14 Car Car HC 120.002
16 7 15 HC C3 HC 90.000
17 7 15 HC C3 HC 179.974
15 7 16 HC C3 HC 90.000
17 7 16 HC C3 HC 90.000
15 7 17 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
18 8 10 HC Car Car 120.002
8 10 11 Car Car C1 120.001
10 8 18 Car Car HC 120.002
19 9 10 HC Car Car 119.998
9 10 11 Car Car C1 120.001
10 9 19 Car Car HC 119.998
TORSION ANGLES
4 3 1 20 179.974
7 3 1 20 0.026
12 3 1 20 0.026
1 3 4 5 0.026
1 3 4 6 179.974
7 3 4 5 179.974
7 3 4 6 0.026
12 3 4 5 180.000
12 3 4 6 180.000
1 3 7 15 0.026
1 3 7 16 0.026
1 3 7 17 179.974
4 3 7 15 179.974
4 3 7 16 179.974
4 3 7 17 0.026
12 3 7 15 0.026
12 3 7 16 0.026
12 3 7 17 179.974
3 4 5 8 179.974
3 4 5 13 0.026
6 4 5 8 0.026
6 4 5 13 179.974
3 4 6 9 179.974
3 4 6 14 0.026
5 4 6 9 0.026
5 4 6 14 179.974
4 5 8 10 0.026
4 5 8 18 179.974
13 5 8 10 179.974
13 5 8 18 0.026
4 6 9 10 0.026
4 6 9 19 179.974
14 6 9 10 179.974
14 6 9 19 0.026
5 8 10 9 0.026
5 8 10 11 179.974
18 8 10 9 179.974
18 8 10 11 0.026
6 9 10 8 0.026
6 9 10 11 179.974
19 9 10 8 179.974
19 9 10 11 0.026
8 10 11 2 180.000
9 10 11 2 180.000
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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