3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
5.8071 0.7018 -0.5690 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 2.0529 0.4780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -0.5979 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 1.0239 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 -0.6768 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 -0.7173 -0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2234 0.5153 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -0.5651 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.6858 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 -1.5106 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 0.1685 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -1.4811 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 0.1980 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -0.6269 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 0.3336 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 1.7362 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 -0.0255 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 0.1570 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9221 -1.4408 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 -0.3647 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 -1.1975 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 -2.1897 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 0.7987 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 -2.1479 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 0.8471 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 2.4967 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 1.9349 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 1.9171 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 -1.0865 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 0.5450 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5428 0.2027 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 0.8916 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid
4.2 InChI
InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)
4.3 InChIKey
KPSRODZRAIWAKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl
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)