3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
-2.8559 1.3563 0.0382 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 0.2393 -1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.6183 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5580 0.0988 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 0.1070 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 0.9883 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 -1.2763 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 0.5027 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 -1.7619 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 -0.8725 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.7145 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9454 -0.9741 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 0.3382 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 0.5708 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 2.0623 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -1.9854 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -2.8324 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 -1.2503 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 0.6138 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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
9 10 1 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-(3-fluorophenyl)ethanol
4.2 InChI
InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m1/s1
4.3 InChIKey
YESOPGLEIJQAEF-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)F)O
4.5 Isomeric SMILES
C[C@H](C1=CC(=CC=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)