3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
-0.9081 2.6358 -0.1003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 0.3786 1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 -0.8073 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 -0.0402 -1.8989 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 0.4219 -0.5774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2182 0.0048 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 0.9407 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -1.3589 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -0.0510 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 0.5129 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -1.7866 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -0.8507 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 1.5070 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -2.1070 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 1.2294 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -2.8483 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -1.0564 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 0.3172 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 -1.1840 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 0.0251 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-amino-2-(2-chlorophenyl)acetic acid
4.2 InChI
InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
4.3 InChIKey
LMIZLNPFTRQPSF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(C(=O)O)N)Cl
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)