3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-4.4654 -2.5642 -1.0062 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 -2.4601 -1.3706 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 -1.7370 1.7676 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -4.3915 0.8308 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 1.4822 -0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8081 2.9147 1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2396 -0.3035 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 2.2780 -3.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 0.7198 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 -0.2722 -0.1733 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7486 0.7581 0.8710 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1713 -1.6968 0.2323 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2467 0.2593 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 1.7734 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 1.8469 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 -2.5045 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 2.4745 -0.8704 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2380 2.3298 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 2.3645 -2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 1.0652 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 3.4595 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 0.9302 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 3.3246 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 2.0599 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -1.3240 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 -1.1005 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 -2.5752 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -2.1283 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -3.6031 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 -3.3796 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -0.1575 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 0.4584 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 -1.8066 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 -0.3263 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 -0.3267 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7876 1.1264 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 1.4477 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 2.6993 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 2.0125 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 3.4731 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 0.1892 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 4.4508 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 4.2041 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 1.9609 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 -0.1422 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 -2.7597 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -1.9559 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 -4.5778 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -4.1802 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 19 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
4.2 InChI
InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3
4.3 InChIKey
YWSCPYYRJXKUDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
