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Molecule
Toluene-D8
CAS: 2037-26-5 · C7H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2037-26-5
- Molecular Formula
- C7H8
- Molecular Mass
- 100.19 g/mol
Identifiers
CAS Registry Number
2037-26-5
SMILES
[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c1[2H]
InChI Key
YXFVVABEGXRONW-JGUCLWPXSA-N
InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D
Names and Synonyms
- Toluene-D8 Synonym
- Benzene-1,2,3,4,5-d5, 6-(methyl-d3)- Synonym
- Benzene-d5, methyl-d3- Synonym
- Toluene-d8 Synonym
- 6-(Methyl-d3)benzene-1,2,3,4,5-d5 Synonym
- Perdeuteriotoluene Synonym
- [2H8]Toluene Synonym
- 1,2,3,4,5-Pentadeuterio-6-(trideuteriomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.19 g/mol | CAS Common Chemistry |
| 100.18981422399996 g/mol | RDKit | |
| 100.11281422399998 g/mol | RDKit | |
| 100.1898 g/mol | RDKit | |
| Boiling Point | 105-120 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D | CAS Common Chemistry |
| InChI Key | InChIKey=YXFVVABEGXRONW-JGUCLWPXSA-N | CAS Common Chemistry |
| Name | Toluene-d8 | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 0 | RDKit | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9950199999999998 | RDKit |
| 1.995 | RDKit | |
| Molar Refractivity | 31.178999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 92.141 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| 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 = 100.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8.
