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3,5-Dimethoxybenzyl bromide |
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ID: API-42737 CAS:877-88-3 Supplier:APIchem SMILES:BrCc1cc(OC)cc(OC)c1 ChemMol.com FORMULA: C9H11BrO2
MASS: 231.0864
EXACT MASS: 229.9942416
INTERATOMIC DISTANCES
Br 1 O 2 O 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 4.3589 0.0000
O 3 3.6055 3.4641 0.0000
C 4 1.7320 2.6458 2.6458 0.0000
C 5 2.0000 3.0000 1.7320 1.0001 0.0000
C 6 2.6457 1.7321 3.0000 1.0000 1.7321 0.0000
C 7 3.4641 1.0000 2.6457 1.7321 2.0000 1.0001
C 8 3.0000 2.6457 1.0000 1.7321 1.0000 2.0000
C 9 3.6056 1.7320 1.7320 2.0000 1.7320 1.7321
C 10 1.0000 3.4641 3.4641 1.0000 1.7321 1.7320
C 11 4.5826 1.0001 4.3589 3.0000 3.6056 2.0000
C 12 3.4641 4.3589 1.0000 3.0000 2.0000 3.6056
H 13 1.7733 3.6200 1.8396 1.4158 0.6200 2.2901
H 14 2.8292 1.8397 3.6200 1.4158 2.2901 0.6200
H 15 4.2100 1.8396 1.8397 2.6200 2.2900 2.2901
H 16 1.0812 3.8918 4.0761 1.5968 2.3452 2.1829
H 17 1.5967 3.1022 3.7221 1.0813 2.0296 1.4156
H 18 4.0019 1.1767 4.1517 2.4825 3.1880 1.4956
H 19 4.8212 1.6200 4.9340 3.3533 4.0601 2.3716
H 20 5.1724 1.1766 4.6403 3.5505 4.0750 2.5558
H 21 4.0841 4.6402 1.1766 3.5505 2.5558 4.0751
H 22 3.5191 4.9340 1.6200 3.3533 2.3715 4.0601
H 23 2.8441 4.1517 1.1766 2.4825 1.4955 3.1879
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 2.6458 2.6458 3.0000 0.0000
C 11 1.7321 3.4641 2.6458 3.6055 0.0000
C 12 3.4641 1.7320 2.6457 3.6055 5.1962 0.0000
H 13 2.6200 1.4158 2.2901 1.8397 4.2101 1.7732
H 14 1.4158 2.6200 2.2901 1.8397 1.7732 4.2100
H 15 1.4157 1.4158 0.6200 3.6200 2.8292 2.8292
H 16 3.1513 3.2657 3.5889 0.6200 3.8982 4.1713
H 17 2.4060 2.8114 2.9562 0.6200 3.1102 4.0024
H 18 1.5201 3.1995 2.5121 3.0148 0.6200 4.9156
H 19 2.2901 4.0130 3.2380 3.8242 0.6200 5.7415
H 20 2.1114 3.8121 2.9083 4.2047 0.6200 5.5322
H 21 3.8121 2.1114 2.9083 4.2047 5.5323 0.6200
H 22 4.0130 2.2901 3.2380 3.8242 5.7415 0.6200
H 23 3.1995 1.5200 2.5121 3.0148 4.9156 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 2.8059 2.8059 0.0000
H 16 2.3981 2.1356 4.2080 0.0000
H 17 2.2861 1.3414 3.5651 0.7971 0.0000
H 18 3.7712 1.1752 2.8250 3.2849 2.5014 0.0000
H 19 4.6469 2.0000 3.4457 4.0288 3.2725 0.8768
H 20 4.6900 2.3825 2.9659 4.5133 3.7228 1.2399
H 21 2.3825 4.6900 2.9660 4.7787 4.5784 5.3060
H 22 2.0000 4.6468 3.4458 4.3463 4.2855 5.4279
H 23 1.1751 3.7711 2.8250 3.5681 3.4417 4.5762
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.8768 0.0000
H 21 6.1021 5.8161 0.0000
H 22 6.2700 6.1021 0.8768 0.0000
H 23 5.4278 5.3059 1.2400 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0867288246
O 2 -0.4949824768
O 3 -0.4949824768
C 4 -0.0300712368
C 5 -0.0157533330
C 6 -0.0157533330
C 7 0.1238471003
C 8 0.1238471003
C 9 0.0217652009
C 10 0.0286566646
C 11 0.0787885794
C 12 0.0787885794
H 13 0.0657019042
H 14 0.0657019042
H 15 0.0690807958
H 16 0.0430674448
H 17 0.0430674448
H 18 0.0659931604
H 19 0.0659931604
H 20 0.0659931604
H 21 0.0659931604
H 22 0.0659931604
H 23 0.0659931604
BOND ANGLES
11 2 7 C3 O3 Car 119.998
2 7 9 O3 Car Car 120.001
7 2 11 Car O3 C3 119.998
2 11 18 O3 C3 HC 90.004
2 11 19 O3 C3 HC 179.974
2 11 20 O3 C3 HC 89.996
12 3 8 C3 O3 Car 120.001
3 8 9 O3 Car Car 120.001
8 3 12 Car O3 C3 120.001
3 12 21 O3 C3 HC 90.000
3 12 22 O3 C3 HC 179.974
3 12 23 O3 C3 HC 90.000
6 4 5 Car Car Car 119.998
4 5 8 Car Car Car 120.001
4 5 13 Car Car HC 119.998
10 4 5 C3 Car Car 120.001
4 5 8 Car Car Car 120.001
4 5 13 Car Car HC 119.998
5 4 6 Car Car Car 119.998
4 6 7 Car Car Car 119.998
4 6 14 Car Car HC 120.002
10 4 6 C3 Car Car 120.001
4 6 7 Car Car Car 119.998
4 6 14 Car Car HC 120.002
5 4 10 Car Car C3 120.001
4 10 16 Car C3 HC 160.002
4 10 17 Car C3 HC 80.004
6 4 10 Car Car C3 120.001
4 10 16 Car C3 HC 160.002
4 10 17 Car C3 HC 80.004
13 5 8 HC Car Car 120.001
5 8 9 Car Car Car 120.001
8 5 13 Car Car HC 120.001
14 6 7 HC Car Car 120.000
6 7 9 Car Car Car 120.001
7 6 14 Car Car HC 120.000
17 10 16 HC C3 HC 79.999
16 10 17 HC C3 HC 79.999
19 11 18 HC C3 HC 90.000
20 11 18 HC C3 HC 179.974
18 11 19 HC C3 HC 90.000
20 11 19 HC C3 HC 90.000
18 11 20 HC C3 HC 179.974
19 11 20 HC C3 HC 90.000
22 12 21 HC C3 HC 90.000
23 12 21 HC C3 HC 179.974
21 12 22 HC C3 HC 90.000
23 12 22 HC C3 HC 90.000
21 12 23 HC C3 HC 179.974
22 12 23 HC C3 HC 90.000
TORSION ANGLES
11 2 7 6 0.026
11 2 7 9 179.974
7 2 11 18 0.026
7 2 11 19 179.974
7 2 11 20 179.974
12 3 8 5 0.026
12 3 8 9 179.974
8 3 12 21 179.974
8 3 12 22 180.000
8 3 12 23 0.026
6 4 5 8 0.026
6 4 5 13 179.974
10 4 5 8 179.974
10 4 5 13 0.026
5 4 6 7 0.026
5 4 6 14 179.974
10 4 6 7 179.974
10 4 6 14 0.026
5 4 10 1 0.026
5 4 10 16 179.974
5 4 10 17 179.974
6 4 10 1 179.974
6 4 10 16 0.026
6 4 10 17 0.026
4 5 8 3 179.974
4 5 8 9 0.026
13 5 8 3 0.026
13 5 8 9 179.974
4 6 7 2 179.974
4 6 7 9 0.026
14 6 7 2 0.026
14 6 7 9 179.974
2 7 9 8 179.974
2 7 9 15 0.026
6 7 9 8 0.026
6 7 9 15 179.974
3 8 9 7 179.974
3 8 9 15 0.026
5 8 9 7 0.026
5 8 9 15 179.974
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