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2,5-Dimethoxyphenylboronic acid |
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ID: API-28618 CAS:107099-99-0 Supplier:APIchem SMILES:O(c1c(cc(OC)cc1)[B](O)O)C ChemMol.com FORMULA: C8H11BO4
MASS: 181.9815
EXACT MASS: 182.0750392
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 4.0000 0.0000
O 3 3.0000 3.6055 0.0000
O 4 1.7320 4.3589 1.7321 0.0000
C 5 1.7321 2.6457 1.7320 1.7321 0.0000
C 6 1.0000 3.0000 2.6458 2.0000 1.0001 0.0000
C 7 2.6458 1.7320 2.0000 2.6458 1.0000 1.7321
C 8 3.0000 1.0000 3.0000 3.4641 1.7320 2.0000
C 9 1.7320 2.6458 3.4641 3.0000 1.7321 1.0000
C 10 2.6458 1.7320 3.6055 3.6056 2.0000 1.7321
C 11 1.0000 4.5826 4.0000 2.6457 2.6458 1.7320
C 12 4.5826 1.0000 4.5826 5.1962 3.4641 3.6056
B 13 2.0000 3.4641 1.0000 1.0001 1.0000 1.7321
H 14 3.1408 1.8397 1.7732 2.8292 1.4157 2.2901
H 15 1.8397 3.1408 4.0130 3.3533 2.2901 1.4158
H 16 3.1408 1.8396 4.2100 4.2101 2.6200 2.2901
H 17 1.1766 5.0675 4.0478 2.5121 2.9083 2.1114
H 18 1.6199 5.0104 4.6200 3.2379 3.2380 2.2900
H 19 1.1766 4.1339 4.0477 2.9083 2.5121 1.5200
H 20 4.1339 1.1766 4.5067 4.9156 3.1995 3.1879
H 21 5.0104 1.6200 5.1927 5.7415 4.0130 4.0601
H 22 5.0675 1.1766 4.7390 5.5323 3.8121 4.0751
H 23 3.3533 4.2100 0.6200 1.8397 2.2901 3.1408
H 24 2.2901 4.8708 1.8397 0.6200 2.2901 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.0000 1.7321 0.0000
C 10 1.7320 1.0000 1.0001 0.0000
C 11 3.4641 3.6055 2.0000 3.0000 0.0000
C 12 2.6457 1.7320 3.0000 2.0000 5.0000 0.0000
B 13 1.7320 2.6457 2.6458 3.0000 3.0000 4.3589
H 14 0.6200 1.4158 2.6200 2.2900 4.0130 2.8292
H 15 2.6200 2.2901 0.6200 1.4158 1.7732 3.3533
H 16 2.2901 1.4158 1.4158 0.6200 3.3533 1.7732
H 17 3.8121 4.0750 2.5557 3.5505 0.6200 5.5456
H 18 4.0130 4.0601 2.3715 3.3533 0.6200 5.3370
H 19 3.1995 3.1879 1.4955 2.4825 0.6200 4.4738
H 20 2.5121 1.5200 2.4825 1.4955 4.4738 0.6200
H 21 3.2380 2.2901 3.3533 2.3715 5.3371 0.6200
H 22 2.9083 2.1114 3.5505 2.5558 5.5456 0.6200
H 23 2.6200 3.6200 4.0131 4.2100 4.3433 5.1927
H 24 3.1408 4.0131 3.6200 4.2101 3.1407 5.7415
B 13 H 14 H 15 H 16 H 17 H 18
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B 13 0.0000
H 14 1.8396 0.0000
H 15 3.1408 3.2400 0.0000
H 16 3.6200 2.8059 1.6200 0.0000
H 17 3.0634 4.3170 2.3825 3.9391 0.0000
H 18 3.6200 4.5801 2.0000 3.6200 0.8768 0.0000
H 19 3.0634 3.7869 1.1752 2.7824 1.2399 0.8768
H 20 4.1517 2.8250 2.7823 1.1751 5.0383 4.7784
H 21 4.9340 3.4458 3.6200 2.0000 5.9079 5.6199
H 22 4.6402 2.9660 3.9391 2.3825 6.0738 5.9079
H 23 1.4158 2.3716 4.5380 4.8185 4.3108 4.9591
H 24 1.4158 3.2380 3.9665 4.8185 2.9170 3.7058
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.9261 0.0000
H 21 4.7785 0.8768 0.0000
H 22 5.0383 1.2400 0.8768 0.0000
H 23 4.4626 5.1259 5.8050 5.3313 0.0000
H 24 3.4624 5.4888 6.3006 6.0474 1.7321 0.0000
ATOMIC CHARGES
O 1 0.0000000000
O 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
B 13 0.0000000000
H 14 0.0000000000
H 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
BOND ANGLES
11 1 6 C3 O3 Car 119.999
1 6 9 O3 Car Car 120.001
6 1 11 Car O3 C3 119.999
1 11 17 O3 C3 HC 90.001
1 11 18 O3 C3 HC 179.974
1 11 19 O3 C3 HC 89.999
12 2 8 C3 O3 Car 120.001
2 8 10 O3 Car Car 119.999
8 2 12 Car O3 C3 120.001
2 12 20 O3 C3 HC 90.000
2 12 21 O3 C3 HC 179.974
2 12 22 O3 C3 HC 90.000
23 3 13 HO O3 B2 120.001
13 3 23 B2 O3 HO 120.001
24 4 13 HO O3 B2 119.998
13 4 24 B2 O3 HO 119.998
7 5 6 Car Car Car 120.001
5 6 9 Car Car Car 119.998
13 5 6 B2 Car Car 119.998
5 6 9 Car Car Car 119.998
6 5 7 Car Car Car 120.001
5 7 8 Car Car Car 120.001
5 7 14 Car Car HC 119.998
13 5 7 B2 Car Car 120.001
5 7 8 Car Car Car 120.001
5 7 14 Car Car HC 119.998
6 5 13 Car Car B2 119.998
7 5 13 Car Car B2 120.001
14 7 8 HC Car Car 120.002
7 8 10 Car Car Car 120.001
8 7 14 Car Car HC 120.002
15 9 10 HC Car Car 120.000
9 10 16 Car Car HC 119.998
10 9 15 Car Car HC 120.000
18 11 17 HC C3 HC 90.000
19 11 17 HC C3 HC 179.974
17 11 18 HC C3 HC 90.000
19 11 18 HC C3 HC 90.000
17 11 19 HC C3 HC 179.974
18 11 19 HC C3 HC 90.000
21 12 20 HC C3 HC 90.000
22 12 20 HC C3 HC 179.974
20 12 21 HC C3 HC 90.000
22 12 21 HC C3 HC 90.000
20 12 22 HC C3 HC 179.974
21 12 22 HC C3 HC 90.000
TORSION ANGLES
11 1 6 5 179.974
11 1 6 9 0.026
6 1 11 17 179.974
6 1 11 18 0.026
6 1 11 19 0.026
12 2 8 7 179.974
12 2 8 10 0.026
8 2 12 20 0.026
8 2 12 21 180.000
8 2 12 22 179.974
23 3 13 4 0.026
23 3 13 5 179.974
24 4 13 3 0.026
24 4 13 5 179.974
7 5 6 1 179.974
7 5 6 9 0.026
13 5 6 1 0.026
13 5 6 9 179.974
6 5 7 8 0.026
6 5 7 14 179.974
13 5 7 8 179.974
13 5 7 14 0.026
6 5 13 3 179.974
6 5 13 4 0.026
7 5 13 3 0.026
7 5 13 4 179.974
1 6 9 10 179.974
1 6 9 15 0.026
5 6 9 10 0.026
5 6 9 15 179.974
5 7 8 2 179.974
5 7 8 10 0.026
14 7 8 2 0.026
14 7 8 10 179.974
2 8 10 9 179.974
2 8 10 16 0.026
7 8 10 9 0.026
7 8 10 16 179.974
6 9 10 8 0.026
6 9 10 16 179.974
15 9 10 8 179.974
15 9 10 16 0.026
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