3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
-1.0930 2.5325 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9144 -0.0448 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -0.1646 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -0.2043 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 -0.1445 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -0.1470 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 0.9598 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -1.4518 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 -0.1072 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 -0.1096 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 0.8768 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 -1.5349 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -0.0897 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -0.3707 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -0.1576 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 -0.1620 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 -2.3716 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 -0.0922 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 -0.0963 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 1.7740 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -2.5061 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 -0.4356 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
6 16 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
14 22 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-chloro-2-(4-chlorophenyl)benzene
4.2 InChI
InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H
4.3 InChIKey
UFNIBRDIUNVOMX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)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)