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Molecule
Benzyl Cyanide
CAS: 140-29-4 · C8H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 140-29-4
- Molecular Formula
- C8H7N
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
140-29-4
SMILES
N#CCc1ccccc1
InChI Key
SUSQOBVLVYHIEX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Names and Synonyms
- Benzyl Cyanide Synonym
- Benzeneacetonitrile Synonym
- Acetonitrile, phenyl- Synonym
- Benzyl cyanide Synonym
- Benzyl nitrile Synonym
- ω-Cyanotoluene Synonym
- Phenylacetonitrile Synonym
- α-Tolunitrile Synonym
- α-Cyanotoluene Synonym
- 2-Phenylacetonitrile Synonym
- (Cyanomethyl)benzene Synonym
- Phenacetonitrile Synonym
- α-Phenylacetonitrile Synonym
- 2-Phenylethanenitrile Synonym
- NSC 118418 Synonym
- NSC 3407 Synonym
- Benzeneethanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.15099999999995 g/mol | RDKit | |
| 117.151 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0214 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_cyanide | CAS Common Chemistry |
| Boiling Point | 233.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23.8 °C | CAS Common Chemistry |
| Name | Phenylacetonitrile | CAS Common Chemistry |
| Benzyl cyanide | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.75268 | RDKit |
| 1.7527 | RDKit | |
| Molar Refractivity | 35.75900000000001 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
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.
External Resources
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Quick conversion
MW = 117.15 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N.
