Molecule
Toluene
CAS: 108-88-3 · C7H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-88-3
- Molecular Formula
- C7H8
- Molecular Mass
- 92.14 g/mol
Identifiers
CAS Registry Number
108-88-3
SMILES
Cc1ccccc1
InChI Key
YXFVVABEGXRONW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.14 g/mol | CAS Common Chemistry |
| 92.14099999999999 g/mol | RDKit | |
| 92.141 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8636 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Toluene | CAS Common Chemistry |
| Boiling Point | 110.6 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -94.9 °C | CAS Common Chemistry |
| Name | Toluene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.99502 | RDKit |
| 1.995 | RDKit | |
| Molar Refractivity | 31.17899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 92.062600256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| 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
Safety
Found in products
Vendor products containing this compound. Click through to the SDS revision history. Vendor URLs may rot; the linked PDFs are frozen copies retrieved on the listed date.
Convert
Quick conversion
MW = 92.14 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C7H8.
