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4-Methylbenzoyl chloride |
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ID: API-42711 CAS:874-60-2 Supplier:APIchem SMILES:ClC(=O)c1ccc(cc1)C ChemMol.com FORMULA: C8H7ClO
MASS: 154.5936
EXACT MASS: 154.0185425
INTERATOMIC DISTANCES
Cl 1 O 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
O 2 1.7320 0.0000
C 3 3.6055 3.6055 0.0000
C 4 1.7320 1.7320 2.0000 0.0000
C 5 3.0000 3.4641 1.0000 1.7320 0.0000
C 6 3.4641 3.0000 1.0000 1.7320 1.7320 0.0000
C 7 2.0000 2.6457 1.7320 1.0000 1.0000 2.0000
C 8 2.6457 2.0000 1.7320 1.0000 2.0000 1.0000
C 9 4.5826 4.5826 1.0000 3.0000 1.7320 1.7320
C 10 1.0000 1.0000 3.0000 1.0000 2.6457 2.6457
H 11 3.3533 4.0130 1.4158 2.2901 0.6201 2.2901
H 12 4.0130 3.3533 1.4157 2.2900 2.2900 0.6200
H 13 1.7733 2.8292 2.2901 1.4158 1.4158 2.6200
H 14 2.8291 1.7732 2.2900 1.4157 2.6199 1.4158
H 15 4.7390 4.5067 1.1766 3.0634 2.1114 1.5200
H 16 5.1927 5.1927 1.6200 3.6200 2.2901 2.2901
H 17 4.5067 4.7390 1.1766 3.0634 1.5200 2.1114
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6457 2.6457 0.0000
C 10 1.7320 1.7320 4.0000 0.0000
H 11 1.4158 2.6200 1.8397 3.1408 0.0000
H 12 2.6199 1.4158 1.8396 3.1407 2.8059 0.0000
H 13 0.6201 2.2901 3.1408 1.8397 1.6200 3.2400
H 14 2.2900 0.6200 3.1407 1.8396 3.2400 1.6200
H 15 2.9083 2.5121 0.6200 4.0478 2.3470 1.4244
H 16 3.2380 3.2380 0.6200 4.6200 2.2901 2.2900
H 17 2.5121 2.9083 0.6200 4.0478 1.4245 2.3470
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 2.8059 0.0000
H 15 3.4625 2.9170 0.0000
H 16 3.7058 3.7058 0.8768 0.0000
H 17 2.9171 3.4624 1.2400 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.0382819348
O 2 -0.2739818210
C 3 -0.0504068896
C 4 0.0335729712
C 5 -0.0581381523
C 6 -0.0581381523
C 7 -0.0497964239
C 8 -0.0497964239
C 9 -0.0397082881
C 10 0.2523440809
H 11 0.0620394933
H 12 0.0620394933
H 13 0.0624960916
H 14 0.0624960916
H 15 0.0277532880
H 16 0.0277532880
H 17 0.0277532880
BOND ANGLES
6 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 11 Car Car HC 120.002
9 3 5 C3 Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 11 Car Car HC 120.002
5 3 6 Car Car Car 119.999
3 6 8 Car Car Car 120.001
3 6 12 Car Car HC 119.998
9 3 6 C3 Car Car 120.001
3 6 8 Car Car Car 120.001
3 6 12 Car Car HC 119.998
5 3 9 Car Car C3 120.001
3 9 15 Car C3 HC 90.000
3 9 16 Car C3 HC 179.974
3 9 17 Car C3 HC 90.000
6 3 9 Car Car C3 120.001
3 9 15 Car C3 HC 90.000
3 9 16 Car C3 HC 179.974
3 9 17 Car C3 HC 90.000
8 4 7 Car Car Car 119.999
4 7 13 Car Car HC 120.002
10 4 7 C2 Car Car 120.001
4 7 13 Car Car HC 120.002
7 4 8 Car Car Car 119.999
4 8 14 Car Car HC 119.998
10 4 8 C2 Car Car 120.001
4 8 14 Car Car HC 119.998
7 4 10 Car Car C2 120.001
8 4 10 Car Car C2 120.001
11 5 7 HC Car Car 119.997
5 7 13 Car Car HC 119.997
7 5 11 Car Car HC 119.997
12 6 8 HC Car Car 120.002
6 8 14 Car Car HC 120.002
8 6 12 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
TORSION ANGLES
6 3 5 7 0.026
6 3 5 11 179.974
9 3 5 7 179.974
9 3 5 11 0.026
5 3 6 8 0.026
5 3 6 12 179.974
9 3 6 8 179.974
9 3 6 12 0.026
5 3 9 15 179.974
5 3 9 16 180.000
5 3 9 17 0.026
6 3 9 15 0.026
6 3 9 16 180.000
6 3 9 17 179.974
8 4 7 5 0.026
8 4 7 13 179.974
10 4 7 5 179.974
10 4 7 13 0.026
7 4 8 6 0.026
7 4 8 14 179.974
10 4 8 6 179.974
10 4 8 14 0.026
7 4 10 1 0.026
7 4 10 2 179.974
8 4 10 1 179.974
8 4 10 2 0.026
3 5 7 4 0.026
3 5 7 13 179.974
11 5 7 4 179.974
11 5 7 13 0.026
3 6 8 4 0.026
3 6 8 14 179.974
12 6 8 4 179.974
12 6 8 14 0.026
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