3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
2.0116 -1.0254 -1.0369 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -1.7431 0.3876 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 0.2410 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 0.0789 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 -0.8513 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 1.4899 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 0.7034 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 -0.6946 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 1.6466 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 0.5545 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 0.2698 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 -0.6697 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -1.8327 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 2.3524 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 1.4367 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 2.6189 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 0.6284 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 0.6762 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 -1.1644 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3-fluorophenyl)thiophene
4.2 InChI
InChI=1S/C10H7FS/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H
4.3 InChIKey
NNSBUYUEZGMSGR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)C2=CC=CS2
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)