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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 Mass:
92.14 g/mol
Names and Synonyms:
Toluene
Benzene, methyl-
Toluene
Methylbenzene
Methacide
Methylbenzol
Phenylmethane
Toluol
Antisal 1a
CP 25
1-Methylbenzene
CP 25 (solvent)
NSC 406333
Identifiers:
SMILES:
Cc1ccccc1
InChI:
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
110.6 °C
CAS Common Chemistry
Melting Point
-94.9 °C
CAS Common Chemistry
Density
0.86 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.14 g/mol | CAS Common Chemistry |
| 92.14099999999999 g/mol | RDKit | |
| 92.062600256 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8636 g/cm3 @ Temp: 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 |
| Molar Refractivity | 31.17899999999999 | RDKit |
