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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
Names and Synonyms:
Benzoyl Cyanide
Benzeneacetonitrile, α-oxo-
Glyoxylonitrile, phenyl-
α-Oxobenzeneacetonitrile
Benzoyl cyanide
Benzoyl nitrile
Phenylglyoxylonitrile
Phenylglyoxalic acid nitrile
Phenyl glyoxonitrile
NSC 120506
NSC 401920
2-(Oxo)-2-(phenyl)acetonitrile
Identifiers:
SMILES:
N#CC(=O)c1ccccc1
InChI:
InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
Key Properties
Boiling Point
206 °C
CAS Common Chemistry
Melting Point
32.5 °C
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 | 131.13 g/mol | CAS Common Chemistry |
| 131.134 g/mol | RDKit | |
| 131.03711378 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 |
| Molar Refractivity | 36.385500000000015 | RDKit |
