Back to Search
1,4-Dichlorobenzene-D4
CAS: 3855-82-1 | C6H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3855-82-1
Molecular Formula:
C6H4Cl2
Molecular Mass:
151.03 g/mol
Names and Synonyms:
1,4-Dichlorobenzene-D4
Benzene-1,2,4,5-d4, 3,6-dichloro-
Benzene-1,2,4,5-d4, dichloro-
3,6-Dichlorobenzene-1,2,4,5-d4
Tetradeutero-p-dichlorobenzene
p-Dichlorobenzene-d4
1,4-Dichloroperdeuteriobenzene
1,4-Dichlorobenzene-d4
1,4-Dichloro-2,3,5,6-tetradeuteriobenzene
Identifiers:
SMILES:
[2H]c1c([2H])c(Cl)c([2H])c([2H])c1Cl
InChI:
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.03 g/mol | CAS Common Chemistry |
| 151.02840711199997 g/mol | RDKit | |
| 149.99411247199998 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H/i1D,2D,3D,4D | CAS Common Chemistry |
| InChI Key | InChIKey=OCJBOOLMMGQPQU-RHQRLBAQSA-N | CAS Common Chemistry |
| Name | 1,4-Dichlorobenzene-d4 | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9934000000000003 | RDKit |
| Molar Refractivity | 36.462 | RDKit |
