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Molecule
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 Mass
- 84.15 g/mol
Identifiers
CAS Registry Number
1076-43-3
SMILES
[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChI Key
UHOVQNZJYSORNB-MZWXYZOWSA-N
InChI
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.15 g/mol | CAS Common Chemistry |
| 84.15061066799997 g/mol | RDKit | |
| 84.08461066799998 g/mol | RDKit | |
| 84.1506 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.954 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deuterated_benzene | CAS Common Chemistry |
| Boiling Point | 82.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D | CAS Common Chemistry |
| InChI Key | InChIKey=UHOVQNZJYSORNB-MZWXYZOWSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Benzene-d6 | CAS Common Chemistry |
| Deuterated benzene | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 1.6865999999999999 | RDKit |
| 1.6866 | RDKit | |
| Molar Refractivity | 26.442 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 78.114 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
External Resources
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Quick conversion
MW = 84.15 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6.
