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Toluene
CAS: 108-88-3 | C7H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-88-3
Molecular Formula:
C7H8
Molecular Weight:
92.14099999999999 g/mol
Names and Synonyms:
Toluene
Synonym
Benzene, methyl-
Synonym
Toluene
Synonym
Methylbenzene
Synonym
Methacide
Synonym
Methylbenzol
Synonym
Phenylmethane
Synonym
Toluol
Synonym
Antisal 1a
Synonym
CP 25
Synonym
1-Methylbenzene
Synonym
CP 25 (solvent)
Synonym
NSC 406333
Synonym
Identifiers:
SMILES:
Cc1ccccc1
InChI:
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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 | 92.14099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.062600256 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 | 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 | 1.99502 | RDKit |
| molecular_mass | 92.14 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Toluene None | Legacy Database |
| cas-boiling-point | 110.6 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C None | Legacy Database |
| cas-density | 0.8636 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -94.9 °C None | Legacy Database |
| cas-name | Toluene None | Legacy Database |
| wikipedia-name | Toluene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.17899999999999 | RDKit |