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Chlorflurecol |
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ID: API-45798 CAS:2464-37-1 Supplier:APIchem SMILES:Clc1cc2C(O)(c3c(c2cc1)cccc3)C(=O)O ChemMol.com FORMULA: C14H9ClO3
MASS: 260.6725
EXACT MASS: 260.0240218
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 C 5 C 6
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Cl 1 0.0000
O 2 4.4398 0.0000
O 3 4.2415 1.1940 0.0000
O 4 2.5120 2.1726 1.7321 0.0000
C 5 3.6215 1.0000 1.7321 1.7320 0.0000
C 6 2.7152 1.9754 2.3942 1.5060 1.0000 0.0000
C 7 4.3260 1.4142 2.5136 2.7182 1.0001 1.6181
C 8 3.0693 2.5876 3.2770 2.4907 1.6180 0.9999
C 9 4.0534 2.3494 3.3317 3.0608 1.6180 1.6180
C 10 1.7702 2.6786 2.6494 1.0873 1.8587 1.0416
C 11 5.3582 1.6987 2.8880 3.5679 1.8588 2.6437
C 12 3.3871 1.1755 1.0000 1.0001 0.9999 1.4142
C 13 2.7153 3.5994 4.1689 3.0541 2.6083 1.7760
C 14 4.8974 3.1890 4.2706 4.1021 2.6083 2.6437
C 15 1.0001 3.6662 3.6891 2.0584 2.7661 1.8001
C 16 6.0358 2.7385 3.9293 4.4982 2.7661 3.3792
C 17 1.7703 4.0437 4.3387 2.8874 3.0556 2.0693
C 18 5.8354 3.3416 4.5190 4.7219 3.0557 3.3792
H 19 1.8859 2.6593 2.3561 0.6335 2.0229 1.4558
H 20 5.6323 1.5324 2.6469 3.6219 2.0230 2.9362
H 21 3.2149 4.0394 4.7031 3.6643 3.0736 2.3300
H 22 4.9159 3.7413 4.7784 4.4352 3.0736 2.9362
H 23 4.9920 0.6200 1.6961 2.7870 1.4158 2.4141
H 24 6.6386 3.1189 4.2848 5.0119 3.2870 3.9632
H 25 1.8859 4.6633 4.9426 3.4414 3.6740 2.6892
H 26 6.3456 3.9485 5.1309 5.3308 3.6741 3.9631
H 27 4.3123 1.8130 0.6200 1.8397 2.2901 2.8243
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6181 0.0000
C 9 1.0000 1.0000 0.0000
C 10 2.6437 1.7760 2.6083 0.0000
C 11 1.0416 2.6084 1.7761 3.6489 0.0000
C 12 1.9754 2.3494 2.5875 1.6987 2.6786 0.0000
C 13 2.6437 1.0416 1.8587 2.0694 3.5958 3.1890
C 14 1.7760 1.8588 1.0417 3.5958 2.0694 3.5994
C 15 3.3792 2.0693 3.0556 1.0416 4.4192 2.7385
C 16 1.8001 3.0557 2.0694 4.4192 1.0416 3.6662
C 17 3.3792 1.8001 2.7661 1.8002 4.3972 3.3416
C 18 2.0693 2.7662 1.8002 4.3972 1.8002 4.0437
H 19 2.9362 2.3299 3.0735 0.6200 3.8790 1.5324
H 20 1.4558 3.0736 2.3299 3.8790 0.6200 2.6593
H 21 2.9362 1.4559 2.0230 2.6894 3.7990 3.7413
H 22 2.3300 2.0231 1.4559 3.7990 2.6894 4.0394
H 23 1.3894 2.8490 2.3892 3.2223 1.2625 1.7933
H 24 2.3594 3.6742 2.6894 4.9986 1.4559 4.1345
H 25 3.9631 2.3593 3.2868 2.3594 4.9675 3.9485
H 26 2.6892 3.2869 2.3594 4.9675 2.3594 4.6633
H 27 3.1212 3.7633 3.9055 2.8794 3.5030 1.4158
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.3699 0.0000
C 15 1.8002 3.9012 0.0000
C 16 3.9012 1.8002 5.0547 0.0000
C 17 1.0416 3.3968 1.0417 4.8354 0.0000
C 18 3.3968 1.0416 4.8354 1.0417 4.4109 0.0000
H 19 2.6893 4.0933 1.4558 4.7361 2.3594 4.8261
H 20 4.0933 2.6893 4.7361 1.4558 4.8261 2.3594
H 21 0.6200 2.2495 2.3594 3.9421 1.4558 3.2898
H 22 2.2495 0.6200 3.9421 2.3594 3.2898 1.4558
H 23 3.8885 3.0679 4.1733 2.2894 4.4499 3.0293
H 24 4.5187 2.3594 5.6622 0.6200 5.4554 1.4559
H 25 1.4559 3.8119 1.4559 5.3471 0.6200 4.8461
H 26 3.8119 1.4559 5.3471 1.4559 4.8461 0.6200
H 27 4.5925 4.8659 3.8910 4.5447 4.6458 5.1376
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 4.0183 0.0000
H 21 3.3093 4.3451 0.0000
H 22 4.3451 3.3093 1.9731 0.0000
H 23 3.2534 0.9517 4.2615 3.6617 0.0000
H 24 5.2874 1.6658 4.5445 2.8788 2.5959 0.0000
H 25 2.8787 5.4158 1.6658 3.6205 5.0642 5.9661
H 26 5.4158 2.8787 3.6205 1.6658 3.6099 1.6657
H 27 2.4686 3.2369 5.1541 5.3589 2.2918 4.8871
H 25 H 26 H 27
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H 25 0.0000
H 26 5.2371 0.0000
H 27 5.2298 5.7502 0.0000
ATOMIC CHARGES
Cl 1 -0.0835308268
O 2 -0.3697410970
O 3 -0.4781306808
O 4 -0.2469515566
C 5 0.2143513791
C 6 0.0083438262
C 7 0.0069686731
C 8 -0.0106504237
C 9 -0.0107359534
C 10 -0.0360267433
C 11 -0.0543925789
C 12 0.3461666638
C 13 -0.0522683290
C 14 -0.0536454101
C 15 0.0413828000
C 16 -0.0613524250
C 17 -0.0427941493
C 18 -0.0611645917
H 19 0.0636113800
H 20 0.0621610127
H 21 0.0624149485
H 22 0.0623716519
H 23 0.2116744822
H 24 0.0617682697
H 25 0.0632248884
H 26 0.0617762950
H 27 0.2951684950
BOND ANGLES
23 2 5 HO O3 C3 120.002
2 5 6 O3 C3 Car 162.003
2 5 7 O3 C3 Car 89.997
2 5 12 O3 C3 C2 71.998
5 2 23 C3 O3 HO 120.002
27 3 12 HO O3 C2 120.006
12 3 27 C2 O3 HO 120.006
7 5 6 Car C3 Car 108.001
5 6 8 C3 Car Car 108.001
5 6 10 C3 Car Car 131.113
12 5 6 C2 C3 Car 90.005
5 6 8 C3 Car Car 108.001
5 6 10 C3 Car Car 131.113
6 5 7 Car C3 Car 108.001
5 7 9 C3 Car Car 107.992
5 7 11 C3 Car Car 131.116
12 5 7 C2 C3 Car 161.995
5 7 9 C3 Car Car 107.992
5 7 11 C3 Car Car 131.116
6 5 12 Car C3 C2 90.005
7 5 12 Car C3 C2 161.995
10 6 8 Car Car Car 120.886
6 8 9 Car Car Car 108.000
6 8 13 Car Car Car 120.889
8 6 10 Car Car Car 120.886
6 10 15 Car Car Car 119.554
6 10 19 Car Car HC 120.219
11 7 9 Car Car Car 120.892
7 9 14 Car Car Car 120.879
9 7 11 Car Car Car 120.892
7 11 16 Car Car Car 119.554
7 11 20 Car Car HC 120.219
13 8 9 Car Car Car 131.111
8 9 14 Car Car Car 131.116
9 8 13 Car Car Car 131.111
8 13 17 Car Car Car 119.553
8 13 21 Car Car HC 120.226
19 10 15 HC Car Car 120.227
10 15 17 Car Car Car 119.560
15 10 19 Car Car HC 120.227
20 11 16 HC Car Car 120.227
11 16 18 Car Car Car 119.560
11 16 24 Car Car HC 120.224
16 11 20 Car Car HC 120.227
21 13 17 HC Car Car 120.221
13 17 25 Car Car HC 120.225
17 13 21 Car Car HC 120.221
22 14 18 HC Car Car 120.221
14 18 26 Car Car HC 120.225
18 14 22 Car Car HC 120.221
24 16 18 HC Car Car 120.216
16 18 26 Car Car HC 120.217
18 16 24 Car Car HC 120.216
TORSION ANGLES
23 2 5 6 179.974
23 2 5 7 0.026
23 2 5 12 179.974
27 3 12 4 0.026
27 3 12 5 179.974
2 5 6 8 179.974
2 5 6 10 0.026
7 5 6 8 0.026
7 5 6 10 179.974
12 5 6 8 179.974
12 5 6 10 0.026
2 5 7 9 179.974
2 5 7 11 0.026
6 5 7 9 0.026
6 5 7 11 179.974
12 5 7 9 179.974
12 5 7 11 0.026
2 5 12 3 0.026
2 5 12 4 179.974
6 5 12 3 179.974
6 5 12 4 0.026
7 5 12 3 0.026
7 5 12 4 179.974
5 6 8 9 0.026
5 6 8 13 179.974
10 6 8 9 179.974
10 6 8 13 0.026
5 6 10 15 179.974
5 6 10 19 0.026
8 6 10 15 0.026
8 6 10 19 179.974
5 7 9 8 0.026
5 7 9 14 179.974
11 7 9 8 179.974
11 7 9 14 0.026
5 7 11 16 179.974
5 7 11 20 0.026
9 7 11 16 0.026
9 7 11 20 179.974
6 8 9 7 0.026
6 8 9 14 179.974
13 8 9 7 179.974
13 8 9 14 0.026
6 8 13 17 0.026
6 8 13 21 179.974
9 8 13 17 179.974
9 8 13 21 0.026
7 9 14 18 0.026
7 9 14 22 179.974
8 9 14 18 179.974
8 9 14 22 0.026
6 10 15 1 179.974
6 10 15 17 0.026
19 10 15 1 0.026
19 10 15 17 179.974
7 11 16 18 0.026
7 11 16 24 179.974
20 11 16 18 179.974
20 11 16 24 0.026
8 13 17 15 0.026
8 13 17 25 179.974
21 13 17 15 179.974
21 13 17 25 0.026
9 14 18 16 0.026
9 14 18 26 179.974
22 14 18 16 179.974
22 14 18 26 0.026
1 15 17 13 179.974
1 15 17 25 0.026
10 15 17 13 0.026
10 15 17 25 179.974
11 16 18 14 0.026
11 16 18 26 179.974
24 16 18 14 179.974
24 16 18 26 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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