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Molecule
4-Methylbenzonitrile
CAS: 104-85-8 · C8H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-85-8
- Molecular Formula
- C8H7N
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
104-85-8
SMILES
Cc1ccc(C#N)cc1
InChI Key
VCZNNAKNUVJVGX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
Names and Synonyms
- 4-Methylbenzonitrile Systematic Name
- Benzonitrile, 4-methyl- Synonym
- p-Tolunitrile Synonym
- 4-Methylbenzonitrile Synonym
- p-Methylbenzonitrile Synonym
- p-Tolylnitrile Synonym
- p-Cyanotoluene Synonym
- p-Toluenenitrile Synonym
- 4-Cyanotoluene Synonym
- 4-Methylcyanobenzene Synonym
- 1-Cyano-4-methylbenzene Synonym
- p-Tolyl cyanide Synonym
- 4-Toluenitrile Synonym
- 4-Methylphenyl cyanide Synonym
- 4-Tolyl cyanide Synonym
- NSC 70985 Synonym
- 4-Methylphenylnitrile 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 | 217 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCZNNAKNUVJVGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.5 °C | CAS Common Chemistry |
| Name | 4-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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
