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Toluene-D8
CAS: 2037-26-5 | C7H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2037-26-5
Molecular Formula:
C7H8
Molecular Weight:
100.18981422399996 g/mol
Names and Synonyms:
Toluene-D8
Benzene-1,2,3,4,5-d5, 6-(methyl-d3)-
Benzene-d5, methyl-d3-
Toluene-d8
6-(Methyl-d3)benzene-1,2,3,4,5-d5
Perdeuteriotoluene
[2H8]Toluene
1,2,3,4,5-Pentadeuterio-6-(trideuteriomethyl)benzene
Identifiers:
SMILES:
[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c1[2H]
InChI:
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.19 g/mol | Legacy Database |
| cas-boiling-point | 105-120 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D None | Legacy Database |
| cas-inchi-key | InChIKey=YXFVVABEGXRONW-JGUCLWPXSA-N None | Legacy Database |
| cas-name | Toluene-d8 None | Legacy Database |
| LogP | 1.9950199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.18981422399996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.11281422399998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.178999999999995 | RDKit |
