3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
1.9045 1.0846 -1.0298 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -2.1438 -0.4150 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 0.1812 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 0.1230 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 -0.9704 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 1.3938 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -0.6222 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 -0.9093 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 1.4548 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -0.4005 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 0.3033 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 0.5054 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 2.3032 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -1.2956 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 -1.8059 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 2.3983 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 -0.8808 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 0.3506 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 0.8548 -0.8549 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 5 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(2-fluorophenyl)thiophene
4.2 InChI
InChI=1S/C10H7FS/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-7H
4.3 InChIKey
GKWFSGWLAWEBKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=CC=CS2)F
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)