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2-Isopropylphenylboronic acid |
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ID: API-30011 CAS:89787-12-2 Supplier:APIchem SMILES:O[B](O)c1c(C(C)C)cccc1 ChemMol.com FORMULA: C9H13BO2
MASS: 164.0093
EXACT MASS: 164.1008601
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
C 3 3.0000 1.7320 0.0000
C 4 2.6458 2.0000 1.0000 0.0000
C 5 4.0000 2.6457 1.0000 1.7320 0.0000
C 6 2.6458 1.0000 1.0000 1.7320 1.7320 0.0000
C 7 1.7320 1.7321 1.7321 1.0001 2.6458 2.0000
C 8 3.4641 3.0000 1.7320 1.0000 2.0000 2.6457
C 9 2.0000 2.6458 2.6458 1.7321 3.4641 3.0000
C 10 3.6055 3.6056 2.6458 1.7321 3.0000 3.4641
C 11 3.0000 3.4641 3.0000 2.0000 3.6055 3.6056
B 12 1.0000 1.0001 2.0000 1.7321 3.0000 1.7321
H 13 3.3533 2.2901 0.6200 0.8743 0.8743 1.6200
H 14 4.0478 2.5121 1.1766 2.1114 0.6200 1.5200
H 15 2.0403 0.5572 1.1766 1.5200 2.1114 0.6200
H 16 2.6009 0.8743 1.6200 2.2901 2.2901 0.6200
H 17 3.2567 1.5679 1.1766 2.1114 1.5200 0.6200
H 18 4.6200 3.2379 1.6199 2.2900 0.6200 2.2900
H 19 4.0477 2.9083 1.1766 1.5200 0.6200 2.1114
H 20 4.0130 3.3533 1.8397 1.4158 1.7732 2.8292
H 21 1.7732 2.8292 3.1408 2.2901 4.0130 3.3533
H 22 4.2100 4.2101 3.1408 2.2901 3.3533 4.0131
H 23 3.3533 4.0130 3.6200 2.6200 4.2100 4.2100
H 24 1.8397 0.6200 2.2901 2.6200 3.1407 1.4158
H 25 0.6200 1.8397 3.3533 3.1408 4.3433 2.8292
C 7 C 8 C 9 C 10 C 11 B 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0001 1.7320 0.0000
C 11 1.7320 1.7321 1.0000 1.0000 0.0000
B 12 1.0000 2.6458 1.7320 3.0000 2.6457 0.0000
H 13 1.8397 1.2346 2.6009 2.2146 2.7431 2.3716
H 14 2.9083 2.5557 3.8121 3.5505 4.0750 3.0634
H 15 1.4956 2.5121 2.4825 3.1995 3.1879 1.1121
H 16 2.3716 3.2380 3.3533 4.0131 4.0601 1.8397
H 17 2.5559 2.9083 3.5505 3.8121 4.0751 2.3521
H 18 3.2380 2.3715 4.0130 3.3533 4.0601 3.6200
H 19 2.5121 1.4955 3.1995 2.4825 3.1879 3.0634
H 20 2.2901 0.6200 2.6200 1.4158 2.2901 3.1408
H 21 1.4157 2.6200 0.6200 2.2900 1.4158 1.8396
H 22 2.6200 1.4158 2.2901 0.6200 1.4158 3.6200
H 23 2.2900 2.2901 1.4158 1.4157 0.6200 3.1407
H 24 2.2901 3.6200 3.1408 4.2101 4.0131 1.4158
H 25 2.2901 4.0131 2.6200 4.2100 3.6200 1.4158
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.3470 0.0000
H 15 1.7346 2.0379 0.0000
H 16 2.2400 1.9721 0.8768 0.0000
H 17 1.7346 1.1121 1.2400 0.8768 0.0000
H 18 1.4157 0.8768 2.7144 2.8059 1.9721 0.0000
H 19 0.6949 1.2399 2.3520 2.7145 2.0379 0.8768
H 20 1.2347 2.3825 2.8250 3.4458 2.9660 2.0000
H 21 3.1644 4.3170 2.7823 3.6200 3.9391 4.5801
H 22 2.6458 3.9391 3.7870 4.5801 4.3170 3.6200
H 23 3.3533 4.6900 3.7711 4.6468 4.6900 4.6468
H 24 2.8736 2.9170 1.1467 1.0000 1.8608 3.7058
H 25 3.7759 4.3108 2.2732 2.6458 3.4074 4.9591
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.1752 0.0000
H 21 3.7869 3.2400 0.0000
H 22 2.7824 1.6200 2.8059 0.0000
H 23 3.7711 2.8059 1.6200 1.6199 0.0000
H 24 3.4624 3.9665 3.2380 4.8185 4.5380 0.0000
H 25 4.4626 4.5380 2.3716 4.8185 3.9665 1.7321
H 25
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H 25 0.0000
ATOMIC CHARGES
O 1 0.0000000000
O 2 0.0000000000
C 3 0.0000000000
C 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
B 12 0.0000000000
H 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
H 25 0.0000000000
BOND ANGLES
25 1 12 HO O3 B2 120.001
12 1 25 B2 O3 HO 120.001
24 2 12 HO O3 B2 119.998
12 2 24 B2 O3 HO 119.998
5 3 4 C3 C3 Car 119.999
3 4 7 C3 Car Car 120.001
3 4 8 C3 Car Car 120.001
6 3 4 C3 C3 Car 120.001
3 4 7 C3 Car Car 120.001
3 4 8 C3 Car Car 120.001
13 3 4 HC C3 Car 59.999
3 4 7 C3 Car Car 120.001
3 4 8 C3 Car Car 120.001
4 3 5 Car C3 C3 119.999
3 5 14 C3 C3 HC 90.001
3 5 18 C3 C3 HC 179.974
3 5 19 C3 C3 HC 89.999
6 3 5 C3 C3 C3 120.001
3 5 14 C3 C3 HC 90.001
3 5 18 C3 C3 HC 179.974
3 5 19 C3 C3 HC 89.999
13 3 5 HC C3 C3 59.999
3 5 14 C3 C3 HC 90.001
3 5 18 C3 C3 HC 179.974
3 5 19 C3 C3 HC 89.999
4 3 6 Car C3 C3 120.001
3 6 15 C3 C3 HC 90.000
3 6 16 C3 C3 HC 179.974
3 6 17 C3 C3 HC 90.000
5 3 6 C3 C3 C3 120.001
3 6 15 C3 C3 HC 90.000
3 6 16 C3 C3 HC 179.974
3 6 17 C3 C3 HC 90.000
13 3 6 HC C3 C3 179.974
3 6 15 C3 C3 HC 90.000
3 6 16 C3 C3 HC 179.974
3 6 17 C3 C3 HC 90.000
4 3 13 Car C3 HC 59.999
5 3 13 C3 C3 HC 59.999
6 3 13 C3 C3 HC 179.974
8 4 7 Car Car Car 119.998
4 7 9 Car Car Car 120.001
4 7 12 Car Car B2 119.998
7 4 8 Car Car Car 119.998
4 8 10 Car Car Car 119.998
4 8 20 Car Car HC 120.002
18 5 14 HC C3 HC 90.000
19 5 14 HC C3 HC 179.974
14 5 18 HC C3 HC 90.000
19 5 18 HC C3 HC 90.000
14 5 19 HC C3 HC 179.974
18 5 19 HC C3 HC 90.000
16 6 15 HC C3 HC 90.000
17 6 15 HC C3 HC 179.974
15 6 16 HC C3 HC 90.000
17 6 16 HC C3 HC 90.000
15 6 17 HC C3 HC 179.974
16 6 17 HC C3 HC 90.000
12 7 9 B2 Car Car 120.001
7 9 11 Car Car Car 120.001
7 9 21 Car Car HC 119.998
9 7 12 Car Car B2 120.001
20 8 10 HC Car Car 120.000
8 10 11 Car Car Car 120.001
8 10 22 Car Car HC 119.998
10 8 20 Car Car HC 120.000
21 9 11 HC Car Car 120.002
9 11 23 Car Car HC 120.002
11 9 21 Car Car HC 120.002
22 10 11 HC Car Car 120.001
10 11 23 Car Car HC 119.998
11 10 22 Car Car HC 120.001
TORSION ANGLES
25 1 12 2 0.026
25 1 12 7 179.974
24 2 12 1 0.026
24 2 12 7 179.974
5 3 4 7 179.974
5 3 4 8 0.026
6 3 4 7 0.026
6 3 4 8 179.974
13 3 4 7 179.974
13 3 4 8 0.026
4 3 5 14 179.974
4 3 5 18 0.026
4 3 5 19 0.026
6 3 5 14 0.026
6 3 5 18 179.974
6 3 5 19 179.974
13 3 5 14 179.974
13 3 5 18 0.026
13 3 5 19 0.026
4 3 6 15 0.026
4 3 6 16 180.000
4 3 6 17 179.974
5 3 6 15 179.974
5 3 6 16 180.000
5 3 6 17 0.026
13 3 6 15 180.000
13 3 6 16 180.000
13 3 6 17 180.000
3 4 7 9 179.974
3 4 7 12 0.026
8 4 7 9 0.026
8 4 7 12 179.974
3 4 8 10 179.974
3 4 8 20 0.026
7 4 8 10 0.026
7 4 8 20 179.974
4 7 9 11 0.026
4 7 9 21 179.974
12 7 9 11 179.974
12 7 9 21 0.026
4 7 12 1 179.974
4 7 12 2 0.026
9 7 12 1 0.026
9 7 12 2 179.974
4 8 10 11 0.026
4 8 10 22 179.974
20 8 10 11 179.974
20 8 10 22 0.026
7 9 11 10 0.026
7 9 11 23 179.974
21 9 11 10 179.974
21 9 11 23 0.026
8 10 11 9 0.026
8 10 11 23 179.974
22 10 11 9 179.974
22 10 11 23 0.026
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