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Methyl 3-amino-4-chlorobenzoate |
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ID: API-9424 CAS:40872-87-5 Supplier:APIchem SMILES:Clc1c(N)cc(cc1)C(=O)OC ChemMol.com FORMULA: C8H8ClNO2
MASS: 185.6076
EXACT MASS: 185.0243562
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 N 4 C 5 C 6
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Cl 1 0.0000
O 2 4.5826 0.0000
O 3 4.5826 1.7320 0.0000
N 4 2.0000 4.3589 3.6056 0.0000
C 5 3.0000 1.7320 1.7320 2.6458 0.0000
C 6 1.7320 3.4641 3.0000 1.0000 1.7321 0.0000
C 7 2.6458 2.6457 2.0000 1.7321 1.0000 1.0001
C 8 2.6457 2.0000 2.6458 3.0000 1.0001 2.0000
C 9 1.0000 3.6056 3.6055 1.7320 2.0000 1.0000
C 10 1.7320 3.0000 3.4641 2.6457 1.7321 1.7320
C 11 4.0000 1.0000 1.0000 3.4641 1.0000 2.6458
C 12 5.5677 1.0000 2.0000 5.1962 2.6457 4.3589
H 13 3.1408 2.8292 1.7732 1.8397 1.4158 1.4158
H 14 3.1407 1.7733 2.8292 3.6200 1.4158 2.6200
H 15 1.8397 3.3533 4.0130 3.1407 2.2901 2.2900
H 16 2.6200 4.4726 3.4849 0.6201 2.8292 1.4158
H 17 1.7732 4.8708 4.2100 0.6200 3.1408 1.4158
H 18 5.6972 1.1766 2.5558 5.5322 2.9083 4.6403
H 19 6.1810 1.6200 2.3716 5.7415 3.2380 4.9341
H 20 5.5055 1.1766 1.4956 4.9156 2.5121 4.1517
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 1.7321 1.7320 0.0000
C 10 2.0000 1.0000 1.0000 0.0000
C 11 1.7320 1.7321 3.0000 2.6458 0.0000
C 12 3.4641 3.0000 4.5826 4.0000 1.7320 0.0000
H 13 0.6200 2.2901 2.2901 2.6200 1.8397 3.5191
H 14 2.2901 0.6200 2.2901 1.4158 1.8397 2.7431
H 15 2.6200 1.4157 1.4158 0.6200 3.1408 4.3433
H 16 1.8397 3.3533 2.2901 3.1408 3.5191 5.2330
H 17 2.2901 3.3533 1.8397 2.8292 4.0130 5.7415
H 18 3.8121 3.0634 4.7390 4.0477 2.1114 0.6200
H 19 4.0130 3.6201 5.1928 4.6201 2.2901 0.6201
H 20 3.1995 3.0634 4.5067 4.0478 1.5200 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 3.2400 1.6199 0.0000
H 16 1.7320 3.9665 3.6739 0.0000
H 17 2.4522 3.9665 3.2380 1.0739 0.0000
H 18 3.9474 2.6913 4.3107 5.6263 6.0473 0.0000
H 19 4.0131 3.3533 4.9592 5.7415 6.3006 0.8769
H 20 3.1552 2.9283 4.4626 4.8869 5.4888 1.2399
H 19 H 20
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H 19 0.0000
H 20 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.0816394841
O 2 -0.4644499209
O 3 -0.2449701689
N 4 -0.3568202447
C 5 0.0608056162
C 6 0.0438892786
C 7 -0.0256454528
C 8 -0.0462746298
C 9 0.0615946456
C 10 -0.0408269897
C 11 0.3389851371
C 12 0.0819945640
H 13 0.0644437145
H 14 0.0626087168
H 15 0.0632862401
H 16 0.1423623903
H 17 0.1423623903
H 18 0.0660980657
H 19 0.0660980657
H 20 0.0660980657
BOND ANGLES
12 2 11 C3 O3 C2 120.001
11 2 12 C2 O3 C3 120.001
2 12 18 O3 C3 HC 89.999
2 12 19 O3 C3 HC 179.974
2 12 20 O3 C3 HC 90.001
16 4 6 HC Npl Car 119.997
4 6 7 Npl Car Car 119.998
4 6 9 Npl Car Car 120.001
17 4 6 HC Npl Car 120.002
4 6 7 Npl Car Car 119.998
4 6 9 Npl Car Car 120.001
6 4 16 Car Npl HC 119.997
17 4 16 HC Npl HC 120.001
6 4 17 Car Npl HC 120.002
16 4 17 HC Npl HC 120.001
8 5 7 Car Car Car 119.998
5 7 13 Car Car HC 120.002
11 5 7 C2 Car Car 120.001
5 7 13 Car Car HC 120.002
7 5 8 Car Car Car 119.998
5 8 10 Car Car Car 120.001
5 8 14 Car Car HC 119.998
11 5 8 C2 Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 14 Car Car HC 119.998
7 5 11 Car Car C2 120.001
8 5 11 Car Car C2 120.001
9 6 7 Car Car Car 120.001
6 7 13 Car Car HC 120.000
7 6 9 Car Car Car 120.001
6 9 10 Car Car Car 120.001
14 8 10 HC Car Car 120.001
8 10 15 Car Car HC 119.998
10 8 14 Car Car HC 120.001
19 12 18 HC C3 HC 90.005
20 12 18 HC C3 HC 179.974
18 12 19 HC C3 HC 90.005
20 12 19 HC C3 HC 89.995
18 12 20 HC C3 HC 179.974
19 12 20 HC C3 HC 89.995
TORSION ANGLES
12 2 11 3 0.026
12 2 11 5 179.974
11 2 12 18 179.974
11 2 12 19 0.026
11 2 12 20 0.026
16 4 6 7 0.026
16 4 6 9 179.974
17 4 6 7 179.974
17 4 6 9 0.026
8 5 7 6 0.026
8 5 7 13 179.974
11 5 7 6 179.974
11 5 7 13 0.026
7 5 8 10 0.026
7 5 8 14 179.974
11 5 8 10 179.974
11 5 8 14 0.026
7 5 11 2 179.974
7 5 11 3 0.026
8 5 11 2 0.026
8 5 11 3 179.974
4 6 7 5 179.974
4 6 7 13 0.026
9 6 7 5 0.026
9 6 7 13 179.974
4 6 9 1 0.026
4 6 9 10 179.974
7 6 9 1 179.974
7 6 9 10 0.026
5 8 10 9 0.026
5 8 10 15 179.974
14 8 10 9 179.974
14 8 10 15 0.026
1 9 10 8 179.974
1 9 10 15 0.026
6 9 10 8 0.026
6 9 10 15 179.974
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