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Molecule
1,2-Dichlorobenzene-D4
CAS: 2199-69-1 · C6H4Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2199-69-1
- Molecular Formula
- C6H4Cl2
- Molecular Mass
- 151.03 g/mol
Identifiers
CAS Registry Number
2199-69-1
SMILES
[2H]c1c([2H])c([2H])c(Cl)c(Cl)c1[2H]
InChI Key
RFFLAFLAYFXFSW-RHQRLBAQSA-N
InChI
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H/i1D,2D,3D,4D
Names and Synonyms
- 1,2-Dichlorobenzene-D4 Systematic Name
- Benzene-1,2,3,4-d4, 5,6-dichloro- Synonym
- Benzene-1,2,3,4-d4, dichloro- Synonym
- 5,6-Dichlorobenzene-1,2,3,4-d4 Synonym
- o-Dichlorobenzene-d4 Synonym
- 1,2-Dichlorotetradeuterobenzene Synonym
- 1,2-Dichlorobenzene-d4 Synonym
- 1,2-Dichloro-3,4,5,6-tetradeuteriobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.03 g/mol | CAS Common Chemistry |
| 151.028407112 g/mol | RDKit | |
| 149.99411247199998 g/mol | RDKit | |
| 151.0284 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H/i1D,2D,3D,4D | CAS Common Chemistry |
| InChI Key | InChIKey=RFFLAFLAYFXFSW-RHQRLBAQSA-N | CAS Common Chemistry |
| Name | 1,2-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 |
| 2.9934 | RDKit | |
| Molar Refractivity | 36.462 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.998 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 151.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2.
