3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.8567 -0.9135 2.0299 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -2.2471 0.5054 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -1.1663 1.8066 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 -0.3774 -0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -2.3845 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 2.4459 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.5734 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -0.9299 -1.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9080 0.1610 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8494 0.1060 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -1.5877 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 1.2347 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 1.1247 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -1.0335 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 2.2535 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 2.1986 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 -0.5301 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 -1.2075 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 0.6082 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7668 -1.0410 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 1.2356 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 -0.4136 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.7246 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 1.1660 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 -1.7248 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 -2.4282 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 -1.9656 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6751 -0.8986 -3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 1.3036 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5349 1.1036 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 3.0911 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 2.9924 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6753 -1.9265 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 2.1213 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 -0.8113 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1084 1.2126 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 2.8125 1.4272 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 14 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 24 1 0 0 0 0
6 37 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonyl]benzoic acid
4.2 InChI
InChI=1S/C17H13F3O4/c1-10(11-6-4-5-9-14(11)17(18,19)20)24-16(23)13-8-3-2-7-12(13)15(21)22/h2-10H,1H3,(H,21,22)
4.3 InChIKey
GOSSQWXBWXTINY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC(=O)C2=CC=CC=C2C(=O)O
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)
