3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.6955 1.7755 -1.1748 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 2.3436 1.5731 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -1.7937 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -3.9388 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 2.2410 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -3.8402 -1.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -1.8775 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -0.7064 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1066 -2.0838 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4073 -2.2948 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -2.0780 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 0.2482 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -2.7232 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 1.3313 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -2.3208 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5348 -1.2058 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -3.1749 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 0.0109 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 -1.3796 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 1.0537 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7153 -0.3368 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 0.8799 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 2.7778 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 2.7881 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8099 3.2906 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 3.3298 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 3.8322 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 3.8517 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 -0.2444 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 -2.3354 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -3.3787 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -1.8110 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 -2.0291 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 -1.4246 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -3.1135 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 -1.8823 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 0.0543 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -2.9303 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 0.1306 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0588 -2.3226 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.4721 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 1.6887 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 2.4094 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 3.2757 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5157 3.3497 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 4.2393 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 4.2784 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 17 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChI
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
4.3 InChIKey
KAATUXNTWXVJKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)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)
