|
Benzyl acrylate |
|
|
|
ID: API-45847 CAS:2495-35-4 Supplier:APIchem SMILES:O(Cc1ccccc1)C(=O)C=C ChemMol.com FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7320 0.0000
C 3 1.7320 3.0000 0.0000
C 4 1.0000 2.0000 1.0000 0.0000
C 5 2.0000 3.6055 1.0000 1.7320 0.0000
C 6 2.6457 3.6055 1.0000 1.7320 1.7320 0.0000
C 7 3.0000 4.5826 1.7320 2.6457 1.0000 2.0000
C 8 3.4641 4.5826 1.7320 2.6457 2.0000 1.0000
C 9 3.6055 5.0000 2.0000 3.0000 1.7320 1.7320
C 10 1.0000 1.0000 2.6457 1.7320 3.0000 3.4641
C 11 1.7321 1.7321 3.4641 2.6458 3.6056 4.3589
C 12 2.6458 2.0000 4.3589 3.4641 4.5826 5.1962
H 13 1.0812 1.4332 1.5967 0.6200 2.3451 2.1829
H 14 1.5968 2.1944 1.0812 0.6200 2.0295 1.4155
H 15 1.7733 3.4849 1.4158 1.8397 0.6201 2.2901
H 16 2.8291 3.4849 1.4157 1.8396 2.2900 0.6200
H 17 3.3533 5.0104 2.2901 3.1408 1.4158 2.6200
H 18 4.0130 5.0104 2.2900 3.1407 2.6199 1.4158
H 19 4.2100 5.6200 2.6200 3.6200 2.2901 2.2901
H 20 1.8397 2.2901 3.5192 2.8292 3.4849 4.4726
H 21 3.1408 2.6200 4.8708 4.0130 5.0104 5.7415
H 22 2.8292 1.7732 4.4726 3.5191 4.8212 5.2330
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 4.0000 4.3589 4.5826 0.0000
C 11 4.5826 5.1962 5.2915 1.0001 0.0000
C 12 5.5678 6.0828 6.2450 1.7321 1.0000 0.0000
H 13 3.2657 3.1512 3.5889 1.4155 2.4059 3.1022
H 14 2.8113 2.4059 2.9561 2.1829 3.1513 3.8918
H 15 1.4158 2.6200 2.2901 2.7431 3.2069 4.2029
H 16 2.6199 1.4158 2.2900 3.5191 4.4726 5.2330
H 17 0.6201 2.2901 1.4158 4.3433 4.8212 5.8193
H 18 2.2900 0.6200 1.4157 4.8707 5.7415 6.6018
H 19 1.4158 1.4158 0.6200 5.1927 5.8809 6.8428
H 20 4.4187 5.2330 5.2100 1.4158 0.6200 1.4158
H 21 5.9770 6.6018 6.7056 2.2901 1.4158 0.6200
H 22 5.8193 6.1648 6.4222 1.8397 1.4158 0.6201
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.7971 0.0000
H 15 2.3980 2.2860 0.0000
H 16 2.1355 1.3413 2.8059 0.0000
H 17 3.7574 3.3700 1.6200 3.2400 0.0000
H 18 3.5955 2.8161 3.2400 1.6200 2.8059 0.0000
H 19 4.2079 3.5650 2.8059 2.8059 1.6200 1.6199
H 20 2.7169 3.3947 3.0074 4.6666 4.5826 5.8080
H 21 3.6870 4.4691 4.5826 5.8080 6.1810 7.1370
H 22 3.0690 3.8654 4.5048 5.1961 6.1235 6.6486
H 19 H 20 H 21 H 22
--------------------------------------------
H 19 0.0000
H 20 5.7745 0.0000
H 21 7.2920 1.6200 0.0000
H 22 7.0323 1.9436 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4568112118
O 2 -0.2456340796
C 3 -0.0102959453
C 4 0.1178307523
C 5 -0.0553578113
C 6 -0.0553578113
C 7 -0.0613951775
C 8 -0.0613951775
C 9 -0.0617390150
C 10 0.3316839358
C 11 0.0154297943
C 12 -0.0919409538
H 13 0.0748715921
H 14 0.0748715921
H 15 0.0621359027
H 16 0.0621359027
H 17 0.0617677771
H 18 0.0617677771
H 19 0.0617583660
H 20 0.0682830536
H 21 0.0536953687
H 22 0.0536953687
BOND ANGLES
10 1 4 C2 O3 C3 120.001
1 4 13 O3 C3 HC 79.995
1 4 14 O3 C3 HC 160.002
4 1 10 C3 O3 C2 120.001
1 10 11 O3 C2 C2 119.998
5 3 4 Car Car C3 120.001
3 4 13 Car C3 HC 160.004
3 4 14 Car C3 HC 79.997
6 3 4 Car Car C3 120.001
3 4 13 Car C3 HC 160.004
3 4 14 Car C3 HC 79.997
4 3 5 C3 Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 15 Car Car HC 120.002
6 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 15 Car Car HC 120.002
4 3 6 C3 Car Car 120.001
3 6 8 Car Car Car 120.001
3 6 16 Car Car HC 119.998
5 3 6 Car Car Car 119.999
3 6 8 Car Car Car 120.001
3 6 16 Car Car HC 119.998
14 4 13 HC C3 HC 80.007
13 4 14 HC C3 HC 80.007
15 5 7 HC Car Car 119.997
5 7 9 Car Car Car 120.001
5 7 17 Car Car HC 119.997
7 5 15 Car Car HC 119.997
16 6 8 HC Car Car 120.002
6 8 9 Car Car Car 120.001
6 8 18 Car Car HC 120.002
8 6 16 Car Car HC 120.002
17 7 9 HC Car Car 120.002
7 9 19 Car Car HC 120.001
9 7 17 Car Car HC 120.002
18 8 9 HC Car Car 119.998
8 9 19 Car Car HC 120.001
9 8 18 Car Car HC 119.998
20 11 12 HC C2 C2 120.002
11 12 21 C2 C2 HC 120.002
11 12 22 C2 C2 HC 119.997
12 11 20 C2 C2 HC 120.002
22 12 21 HC C2 HC 120.001
21 12 22 HC C2 HC 120.001
TORSION ANGLES
10 1 4 3 179.974
10 1 4 13 0.026
10 1 4 14 0.026
4 1 10 2 0.026
4 1 10 11 179.974
5 3 4 1 0.026
5 3 4 13 179.974
5 3 4 14 179.974
6 3 4 1 179.974
6 3 4 13 0.026
6 3 4 14 0.026
4 3 5 7 179.974
4 3 5 15 0.026
6 3 5 7 0.026
6 3 5 15 179.974
4 3 6 8 179.974
4 3 6 16 0.026
5 3 6 8 0.026
5 3 6 16 179.974
3 5 7 9 0.026
3 5 7 17 179.974
15 5 7 9 179.974
15 5 7 17 0.026
3 6 8 9 0.026
3 6 8 18 179.974
16 6 8 9 179.974
16 6 8 18 0.026
5 7 9 8 0.026
5 7 9 19 179.974
17 7 9 8 179.974
17 7 9 19 0.026
6 8 9 7 0.026
6 8 9 19 179.974
18 8 9 7 179.974
18 8 9 19 0.026
1 10 11 12 179.974
1 10 11 20 0.026
2 10 11 12 0.026
2 10 11 20 179.974
10 11 12 21 179.974
10 11 12 22 0.026
20 11 12 21 0.026
20 11 12 22 179.974
|