3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 16 0 0 0 0 0 0 0999 V2000
1.3895 2.2511 0.1591 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 0.2288 -0.2645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -0.4876 -0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -0.4200 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 -0.6779 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 0.8743 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 -1.5132 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 1.0751 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -1.3124 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -0.0181 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 -0.0166 1.1678 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5050 -1.7059 0.7443 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3657 -2.5285 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 2.0838 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 -2.1736 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -0.6627 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
M ISO 2 11 2 12 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dideuterio-(2,4-dichlorophenyl)methanol
4.2 InChI
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2/i4D2
4.3 InChIKey
DBHODFSFBXJZNY-APZFVMQVSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)Cl)CO
4.5 Isomeric SMILES
[2H]C([2H])(C1=C(C=C(C=C1)Cl)Cl)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)