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Molecule
Benzoyl Cyanide
CAS: 613-90-1 · C8H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 613-90-1
- Molecular Formula
- C8H5NO
- Molecular Mass
- 131.13 g/mol
Identifiers
CAS Registry Number
613-90-1
SMILES
N#CC(=O)c1ccccc1
InChI Key
GJQBHOAJJGIPRH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
Names and Synonyms
- Benzoyl Cyanide Common Name
- Benzeneacetonitrile, α-oxo- Synonym
- Glyoxylonitrile, phenyl- Synonym
- α-Oxobenzeneacetonitrile Synonym
- Benzoyl cyanide Synonym
- Benzoyl nitrile Synonym
- Phenylglyoxylonitrile Synonym
- Phenylglyoxalic acid nitrile Synonym
- Phenyl glyoxonitrile Synonym
- NSC 120506 Synonym
- NSC 401920 Synonym
- 2-(Oxo)-2-(phenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.134 g/mol | RDKit | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=GJQBHOAJJGIPRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.5 °C | CAS Common Chemistry |
| Name | Benzoyl cyanide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.3928800000000001 | RDKit |
| 1.3929 | RDKit | |
| Molar Refractivity | 36.385500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 131.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 131.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO.
