3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
0.1906 -2.2566 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 0.2685 -0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 0.2737 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 0.4010 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 0.1095 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 0.0713 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 -1.0573 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 1.3293 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 -1.0040 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 1.3825 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 0.2159 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 0.2660 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -0.8564 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8708 0.8811 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 2.2468 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -1.9168 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 2.3359 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -2.1261 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -0.6281 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 0.3992 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 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 11 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)acetic acid
4.2 InChI
InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
4.3 InChIKey
FSQDURCMBCGCIK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)CC(=O)O
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)