|
2-Methylphenylboronic acid |
|
|
|
ID: API-9376 CAS:16419-60-6 Supplier:APIchem SMILES:O[B](O)c1c(cccc1)C ChemMol.com FORMULA: C7H9BO2
MASS: 135.9562
EXACT MASS: 136.0695599
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7321 0.0000
C 3 2.6458 2.0000 0.0000
C 4 1.7321 1.7320 1.0000 0.0000
C 5 3.4641 3.0000 1.0000 1.7320 0.0000
C 6 2.0000 2.6458 1.7321 1.0001 2.0000 0.0000
C 7 3.0000 1.7320 1.0000 1.7320 1.7320 2.6458
C 8 3.6056 3.6055 1.7320 2.0000 1.0000 1.7321
C 9 3.0000 3.4641 2.0000 1.7321 1.7321 1.0000
B 10 1.0001 1.0000 1.7320 1.0000 2.6457 1.7321
H 11 4.0130 3.3533 1.4158 2.2900 0.6200 2.6200
H 12 1.7732 2.8292 2.2901 1.4158 2.6200 0.6200
H 13 2.4825 1.1121 1.1766 1.5200 2.1114 2.5121
H 14 3.3533 1.8396 1.6199 2.2900 2.2900 3.2380
H 15 3.5505 2.3520 1.1766 2.1114 1.5200 2.9083
H 16 4.2101 4.2100 2.2901 2.6200 1.4158 2.2901
H 17 3.3533 4.0130 2.6200 2.2901 2.2901 1.4158
H 18 1.8397 0.6200 2.6200 2.2901 3.6200 3.1408
H 19 0.6200 1.8397 3.1408 2.2901 4.0131 2.6200
C 7 C 8 C 9 B 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.6457 0.0000
C 9 3.0000 1.0001 0.0000
B 10 2.0000 3.0000 2.6458 0.0000
H 11 1.8397 1.4157 2.2901 3.1407 0.0000
H 12 3.1408 2.2901 1.4158 1.8397 3.2400 0.0000
H 13 0.6200 2.9083 3.0634 1.4955 2.3470 2.9170
H 14 0.6200 3.2379 3.6200 2.3715 2.2901 3.7058
H 15 0.6200 2.5121 3.0634 2.5557 1.4245 3.4624
H 16 3.1407 0.6200 1.4158 3.6200 1.6199 2.8059
H 17 3.6200 1.4158 0.6200 3.1408 2.8059 1.6200
H 18 2.2901 4.2100 4.0131 1.4158 3.9665 3.2380
H 19 3.3533 4.2101 3.6200 1.4158 4.5380 2.3716
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2399 0.8768 0.0000
H 16 3.4624 3.7058 2.9170 0.0000
H 17 3.6727 4.2400 3.6727 1.6200 0.0000
H 18 1.6779 2.2900 2.9055 4.8185 4.5380 0.0000
H 19 2.7824 3.6200 3.9391 4.8185 3.9665 1.7321
H 19
-----------
H 19 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
B 10 0.0000000000
H 11 0.0000000000
H 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
BOND ANGLES
19 1 10 HO O3 B2 119.998
10 1 19 B2 O3 HO 119.998
18 2 10 HO O3 B2 120.001
10 2 18 B2 O3 HO 120.001
5 3 4 Car Car Car 120.001
3 4 6 Car Car Car 120.001
3 4 10 Car Car B2 120.001
7 3 4 C3 Car Car 119.999
3 4 6 Car Car Car 120.001
3 4 10 Car Car B2 120.001
4 3 5 Car Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 11 Car Car HC 120.002
7 3 5 C3 Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 11 Car Car HC 120.002
4 3 7 Car Car C3 119.999
3 7 13 Car C3 HC 89.999
3 7 14 Car C3 HC 179.974
3 7 15 Car C3 HC 90.001
5 3 7 Car Car C3 120.001
3 7 13 Car C3 HC 89.999
3 7 14 Car C3 HC 179.974
3 7 15 Car C3 HC 90.001
10 4 6 B2 Car Car 119.998
4 6 9 Car Car Car 119.998
4 6 12 Car Car HC 120.000
6 4 10 Car Car B2 119.998
11 5 8 HC Car Car 119.998
5 8 9 Car Car Car 120.001
5 8 16 Car Car HC 120.001
8 5 11 Car Car HC 119.998
12 6 9 HC Car Car 120.002
6 9 17 Car Car HC 120.002
9 6 12 Car Car HC 120.002
14 7 13 HC C3 HC 90.000
15 7 13 HC C3 HC 179.974
13 7 14 HC C3 HC 90.000
15 7 14 HC C3 HC 90.000
13 7 15 HC C3 HC 179.974
14 7 15 HC C3 HC 90.000
16 8 9 HC Car Car 119.998
8 9 17 Car Car HC 120.000
9 8 16 Car Car HC 119.998
TORSION ANGLES
19 1 10 2 0.026
19 1 10 4 179.974
18 2 10 1 0.026
18 2 10 4 179.974
5 3 4 6 0.026
5 3 4 10 179.974
7 3 4 6 179.974
7 3 4 10 0.026
4 3 5 8 0.026
4 3 5 11 179.974
7 3 5 8 179.974
7 3 5 11 0.026
4 3 7 13 0.026
4 3 7 14 0.026
4 3 7 15 179.974
5 3 7 13 179.974
5 3 7 14 179.974
5 3 7 15 0.026
3 4 6 9 0.026
3 4 6 12 179.974
10 4 6 9 179.974
10 4 6 12 0.026
3 4 10 1 179.974
3 4 10 2 0.026
6 4 10 1 0.026
6 4 10 2 179.974
3 5 8 9 0.026
3 5 8 16 179.974
11 5 8 9 179.974
11 5 8 16 0.026
4 6 9 8 0.026
4 6 9 17 179.974
12 6 9 8 179.974
12 6 9 17 0.026
5 8 9 6 0.026
5 8 9 17 179.974
16 8 9 6 179.974
16 8 9 17 0.026
|