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Deuterated Benzene
CAS: 1076-43-3 | C6H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1076-43-3
Molecular Formula:
C6H6
Molecular Weight:
84.15061066799997 g/mol
Names and Synonyms:
Deuterated Benzene
Synonym
Benzene-1,2,3,4,5,6-d6
Synonym
Benzene-d6
Synonym
Hexadeuterobenzene
Synonym
Perdeuterobenzene
Synonym
Perdeuteriobenzene
Synonym
Hexadeuteriobenzene
Synonym
Deuterobenzene
Synonym
Perdeuterated benzene
Synonym
Identifiers:
SMILES:
[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChI:
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.15061066799997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.08461066799998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6865999999999999 | RDKit |
| molecular_mass | 84.15 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_benzene None | Legacy Database |
| cas-boiling-point | 82.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.954 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D None | Legacy Database |
| cas-inchi-key | InChIKey=UHOVQNZJYSORNB-MZWXYZOWSA-N None | Legacy Database |
| cas-melting-point | -1 °C None | Legacy Database |
| cas-name | Benzene-d6 None | Legacy Database |
| wikipedia-name | Deuterated benzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.442 | RDKit |