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Molecule
3-Methylbenzonitrile
CAS: 620-22-4 · C8H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 620-22-4
- Molecular Formula
- C8H7N
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
620-22-4
SMILES
Cc1cccc(C#N)c1
InChI Key
BOHCMQZJWOGWTA-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
Names and Synonyms
- 3-Methylbenzonitrile Synonym
- Benzonitrile, 3-methyl- Synonym
- m-Tolunitrile Synonym
- 3-Methylbenzonitrile Synonym
- m-Methylbenzonitrile Synonym
- 3-Tolunitrile Synonym
- m-Cyanotoluene Synonym
- m-Toluenenitrile Synonym
- 3-Cyanotoluene Synonym
- 3-Tolyl cyanide Synonym
- NSC 75453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.151 g/mol | RDKit | |
| Boiling Point | 213 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOHCMQZJWOGWTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23 °C | CAS Common Chemistry |
| Name | 3-Methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.8667 | RDKit |
| Molar Refractivity | 35.894000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 117.057849224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N.
