3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
-3.4306 -0.1654 0.1463 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 -0.9736 -0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 0.2623 -0.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6765 0.1483 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 0.6228 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 -1.0785 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 1.2692 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -1.1845 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 1.1631 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -0.0637 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 1.0201 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 -0.1490 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 1.5795 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 0.6857 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -1.9642 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 2.2312 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 -2.1388 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 2.0356 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 -1.1809 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 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 2 0 0 0 0
4 7 1 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 1 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R)-1-(4-fluorophenyl)ethanol
4.2 InChI
InChI=1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m1/s1
4.3 InChIKey
PSDSORRYQPTKSV-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)F)O
4.5 Isomeric SMILES
C[C@H](C1=CC=C(C=C1)F)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)