3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
-2.8081 2.0029 0.0284 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 0.5735 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -0.0839 0.0053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6443 -0.3206 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 0.7657 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 0.7604 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 -1.6242 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 0.5381 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -1.8465 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -0.7654 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -1.0396 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 1.7896 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 0.3246 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 0.8504 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 1.7779 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 -2.4773 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -2.8615 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 -0.9561 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 0.6901 1.1958 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-bromophenyl)ethanol
4.2 InChI
InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m1/s1
4.3 InChIKey
ULMJQMDYAOJNCC-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)Br)O
4.5 Isomeric SMILES
C[C@H](C1=CC(=CC=C1)Br)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)