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1,2-Dichlorobenzene-D4
CAS: 2199-69-1 | C6H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2199-69-1
Molecular Formula:
C6H4Cl2
Molecular Weight:
151.028407112 g/mol
Names and Synonyms:
1,2-Dichlorobenzene-D4
1,2-Dichloro-3,4,5,6-tetradeuteriobenzene
1,2-Dichlorobenzene-d4
1,2-Dichlorotetradeuterobenzene
o-Dichlorobenzene-d4
5,6-Dichlorobenzene-1,2,3,4-d4
Benzene-1,2,3,4-d4, dichloro-
Benzene-1,2,3,4-d4, 5,6-dichloro-
Identifiers:
SMILES:
[2H]c1c([2H])c([2H])c(Cl)c(Cl)c1[2H]
InChI:
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H/i1D,2D,3D,4D
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.03 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=CC=CC1Cl | Legacy Database | |
| cas-inchi | InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H/i1D,2D,3D,4D | Legacy Database | |
| cas-inchi-key | InChIKey=RFFLAFLAYFXFSW-RHQRLBAQSA-N | Legacy Database | |
| cas-name | 1,2-Dichlorobenzene-d4 | Legacy Database | |
| LogP | 2.9934000000000003 | RDKit | |
| Molecular | Molecular Weight | 151.028407112 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.99411247199998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 36.462 | RDKit |
