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4-Butoxyphenylboronic Acid |
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ID: API-28853 CAS:105365-51-3 Supplier:APIchem SMILES:O(CCCC)c1ccc(cc1)[B](O)O ChemMol.com FORMULA: C10H15BO3
MASS: 194.0353
EXACT MASS: 194.1114247
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 4.5826 0.0000
O 3 4.5826 1.7321 0.0000
C 4 1.7320 6.2450 6.0000 0.0000
C 5 2.6457 7.0000 6.5574 1.0000 0.0000
C 6 1.0000 5.2915 5.0000 1.0000 1.7320 0.0000
C 7 3.4641 7.9373 7.5498 1.7320 1.0000 2.6457
C 8 1.0000 3.6056 3.6055 2.6457 3.4641 1.7320
C 9 1.7321 3.0000 3.4641 3.4641 4.3589 2.6458
C 10 1.7320 3.4641 3.0000 3.0000 3.6055 2.0000
C 11 3.0000 1.7321 1.7320 4.5826 5.2915 3.6055
C 12 2.6458 2.0000 2.6458 4.3589 5.1962 3.4641
C 13 2.6457 2.6458 2.0000 4.0000 4.5826 3.0000
B 14 4.0000 1.0001 1.0000 5.5678 6.2450 4.5826
H 15 2.1828 6.7558 6.5860 0.6200 1.0813 1.5967
H 16 1.4155 5.9981 5.9239 0.6200 1.5968 1.0812
H 17 2.4059 6.5507 6.0148 1.0812 0.6200 1.4155
H 18 3.1512 7.3456 6.7707 1.5968 0.6200 2.1829
H 19 1.0812 4.8263 4.4225 1.5967 2.1829 0.6200
H 20 1.5968 5.6193 5.1441 1.0812 1.4155 0.6200
H 21 3.8121 8.1613 7.6458 2.1114 1.1766 2.9083
H 22 4.0130 8.5255 8.1660 2.2901 1.6200 3.2380
H 23 3.1995 7.7565 7.5040 1.5200 1.1766 2.5121
H 24 1.8397 3.3533 4.0130 3.5192 4.4726 2.8292
H 25 1.8396 4.0130 3.3533 2.7431 3.2069 1.7732
H 26 3.1408 1.7732 2.8292 4.8708 5.7415 4.0130
H 27 3.1407 2.8292 1.7732 4.3433 4.8212 3.3533
H 28 5.1927 0.6200 1.8397 6.8428 7.5792 5.8809
H 29 5.1927 1.8397 0.6200 6.6200 7.1725 5.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.3589 0.0000
C 9 5.1962 1.0001 0.0000
C 10 4.5826 1.0000 1.7321 0.0000
C 11 6.2450 2.0000 1.7321 1.7320 0.0000
C 12 6.0828 1.7321 1.0000 2.0000 1.0001 0.0000
C 13 5.5678 1.7320 2.0000 1.0000 1.0000 1.7321
B 14 7.2111 3.0000 2.6458 2.6457 1.0000 1.7321
H 15 1.4156 3.1512 3.8917 3.5889 5.1245 4.8281
H 16 2.1829 2.4059 3.1021 2.9561 4.3997 4.0506
H 17 1.5967 3.1021 4.0507 3.1102 4.8262 4.8211
H 18 1.0812 3.8917 4.8282 3.8982 5.6193 5.6149
H 19 3.1512 1.4155 2.4059 1.4332 3.1102 3.1022
H 20 2.4059 2.1829 3.1513 2.1944 3.8982 3.8918
H 21 0.6200 4.6402 5.5323 4.7390 6.4445 6.3723
H 22 0.6200 4.9340 5.7415 5.1927 6.8428 6.6486
H 23 0.6200 4.1517 4.9156 4.5067 6.1022 5.8449
H 24 5.2330 1.4158 0.6200 2.2901 2.2901 1.4158
H 25 4.2029 1.4157 2.2901 0.6200 2.2900 2.6200
H 26 6.6018 2.2901 1.4158 2.6200 1.4158 0.6200
H 27 5.8193 2.2900 2.6200 1.4158 1.4157 2.2901
H 28 8.5255 4.2101 3.6200 4.0131 2.2901 2.6200
H 29 8.1660 4.2100 4.0131 3.6200 2.2901 3.1408
C 13 B 14 H 15 H 16 H 17 H 18
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C 13 0.0000
B 14 1.7320 0.0000
H 15 4.5875 6.1176 0.0000
H 16 3.9399 5.3983 0.7971 0.0000
H 17 4.0630 5.7556 1.4515 1.6888 0.0000
H 18 4.8385 6.5415 1.6889 2.2064 0.7971 0.0000
H 19 2.4267 4.0630 2.2063 1.6888 1.7320 2.5292
H 20 3.1671 4.8385 1.6888 1.4515 0.9349 1.7320
H 21 5.6972 7.3846 1.9301 2.6421 1.6343 0.8923
H 22 6.1810 7.8144 1.8777 2.6726 2.2128 1.6309
H 23 5.5055 7.0878 1.0254 1.8217 1.7880 1.5201
H 24 2.6200 3.1408 3.8653 3.0690 4.2428 4.9904
H 25 1.4158 3.1407 3.3572 2.8258 2.6630 3.4290
H 26 2.2901 1.8397 5.3074 4.5177 5.3920 6.1817
H 27 0.6200 1.8396 4.9496 4.3562 4.2619 5.0067
H 28 3.1408 1.4158 7.3612 6.6082 7.1158 7.9079
H 29 2.6200 1.4158 7.2057 6.5409 6.6257 7.3770
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 3.3355 2.5474 0.0000
H 22 3.7599 3.0231 0.8768 0.0000
H 23 3.0828 2.4199 1.2400 0.8768 0.0000
H 24 2.7169 3.3947 5.6264 5.7415 4.8869 0.0000
H 25 1.1541 1.7992 4.2961 4.8212 4.2001 2.8059
H 26 3.6870 4.4691 6.9178 7.1535 6.3310 1.6200
H 27 2.7467 3.4185 5.8870 6.4384 5.8173 3.2400
H 28 5.3995 6.1883 8.7344 9.1180 8.3575 3.9665
H 29 5.0419 5.7602 8.2549 8.7828 8.1237 4.5380
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 3.2400 0.0000
H 27 1.6200 2.8059 0.0000
H 28 4.5380 2.3716 3.2380 0.0000
H 29 3.9665 3.2380 2.3716 1.7321 0.0000
ATOMIC CHARGES
O 1 0.0000000000
O 2 0.0000000000
O 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
C 12 0.0000000000
C 13 0.0000000000
B 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
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
BOND ANGLES
8 1 6 Car O3 C3 120.001
1 6 19 O3 C3 HC 79.995
1 6 20 O3 C3 HC 160.002
6 1 8 C3 O3 Car 120.001
1 8 9 O3 Car Car 119.998
1 8 10 O3 Car Car 120.001
28 2 14 HO O3 B2 119.998
14 2 28 B2 O3 HO 119.998
29 3 14 HO O3 B2 120.001
14 3 29 B2 O3 HO 120.001
6 4 5 C3 C3 C3 120.001
4 5 7 C3 C3 C3 120.001
4 5 17 C3 C3 HC 79.995
4 5 18 C3 C3 HC 160.002
15 4 5 HC C3 C3 80.004
4 5 7 C3 C3 C3 120.001
4 5 17 C3 C3 HC 79.995
4 5 18 C3 C3 HC 160.002
16 4 5 HC C3 C3 160.002
4 5 7 C3 C3 C3 120.001
4 5 17 C3 C3 HC 79.995
4 5 18 C3 C3 HC 160.002
5 4 6 C3 C3 C3 120.001
4 6 19 C3 C3 HC 160.004
4 6 20 C3 C3 HC 79.997
15 4 6 HC C3 C3 159.996
4 6 19 C3 C3 HC 160.004
4 6 20 C3 C3 HC 79.997
16 4 6 HC C3 C3 79.997
4 6 19 C3 C3 HC 160.004
4 6 20 C3 C3 HC 79.997
5 4 15 C3 C3 HC 80.004
6 4 15 C3 C3 HC 159.996
16 4 15 HC C3 HC 79.999
5 4 16 C3 C3 HC 160.002
6 4 16 C3 C3 HC 79.997
15 4 16 HC C3 HC 79.999
17 5 7 HC C3 C3 160.004
5 7 21 C3 C3 HC 90.000
5 7 22 C3 C3 HC 179.974
5 7 23 C3 C3 HC 90.000
18 5 7 HC C3 C3 79.997
5 7 21 C3 C3 HC 90.000
5 7 22 C3 C3 HC 179.974
5 7 23 C3 C3 HC 90.000
7 5 17 C3 C3 HC 160.004
18 5 17 HC C3 HC 80.007
7 5 18 C3 C3 HC 79.997
17 5 18 HC C3 HC 80.007
20 6 19 HC C3 HC 80.007
19 6 20 HC C3 HC 80.007
22 7 21 HC C3 HC 90.000
23 7 21 HC C3 HC 179.974
21 7 22 HC C3 HC 90.000
23 7 22 HC C3 HC 90.000
21 7 23 HC C3 HC 179.974
22 7 23 HC C3 HC 90.000
10 8 9 Car Car Car 120.001
8 9 12 Car Car Car 119.998
8 9 24 Car Car HC 120.000
9 8 10 Car Car Car 120.001
8 10 13 Car Car Car 120.001
8 10 25 Car Car HC 119.998
24 9 12 HC Car Car 120.002
9 12 26 Car Car HC 120.002
12 9 24 Car Car HC 120.002
25 10 13 HC Car Car 120.002
10 13 27 Car Car HC 120.002
13 10 25 Car Car HC 120.002
13 11 12 Car Car Car 120.001
11 12 26 Car Car HC 120.000
14 11 12 B2 Car Car 119.998
11 12 26 Car Car HC 120.000
12 11 13 Car Car Car 120.001
11 13 27 Car Car HC 119.998
14 11 13 B2 Car Car 120.001
11 13 27 Car Car HC 119.998
12 11 14 Car Car B2 119.998
13 11 14 Car Car B2 120.001
TORSION ANGLES
8 1 6 4 179.974
8 1 6 19 0.026
8 1 6 20 0.026
6 1 8 9 179.974
6 1 8 10 0.026
28 2 14 3 0.026
28 2 14 11 179.974
29 3 14 2 0.026
29 3 14 11 179.974
6 4 5 7 179.974
6 4 5 17 0.026
6 4 5 18 0.026
15 4 5 7 0.026
15 4 5 17 179.974
15 4 5 18 179.974
16 4 5 7 0.026
16 4 5 17 179.974
16 4 5 18 179.974
5 4 6 1 179.974
5 4 6 19 0.026
5 4 6 20 0.026
15 4 6 1 0.026
15 4 6 19 179.974
15 4 6 20 179.974
16 4 6 1 0.026
16 4 6 19 179.974
16 4 6 20 179.974
4 5 7 21 179.974
4 5 7 22 180.000
4 5 7 23 0.026
17 5 7 21 0.026
17 5 7 22 180.000
17 5 7 23 179.974
18 5 7 21 0.026
18 5 7 22 180.000
18 5 7 23 179.974
1 8 9 12 179.974
1 8 9 24 0.026
10 8 9 12 0.026
10 8 9 24 179.974
1 8 10 13 179.974
1 8 10 25 0.026
9 8 10 13 0.026
9 8 10 25 179.974
8 9 12 11 0.026
8 9 12 26 179.974
24 9 12 11 179.974
24 9 12 26 0.026
8 10 13 11 0.026
8 10 13 27 179.974
25 10 13 11 179.974
25 10 13 27 0.026
13 11 12 9 0.026
13 11 12 26 179.974
14 11 12 9 179.974
14 11 12 26 0.026
12 11 13 10 0.026
12 11 13 27 179.974
14 11 13 10 179.974
14 11 13 27 0.026
12 11 14 2 0.026
12 11 14 3 179.974
13 11 14 2 179.974
13 11 14 3 0.026
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