3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
-0.1321 -2.2827 -0.0358 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 0.3111 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -0.1923 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2980 0.0519 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 0.4612 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -1.0233 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 1.3589 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -0.7912 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 1.5907 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4531 0.5157 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -1.2676 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 1.5548 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.1372 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 0.1950 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 2.2101 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 -1.6285 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 2.6082 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 0.6962 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 0.1170 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R)-1-(2-fluorophenyl)ethanol
4.2 InChI
InChI=1S/C8H9FO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3/t6-/m1/s1
4.3 InChIKey
SXFYVXSOEBCFLV-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1F)O
4.5 Isomeric SMILES
C[C@H](C1=CC=CC=C1F)O
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)