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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 Weight:
117.15099999999995 g/mol
Names and Synonyms:
Benzyl Cyanide
Benzeneacetonitrile
Acetonitrile, phenyl-
Benzyl cyanide
Benzyl nitrile
ω-Cyanotoluene
Phenylacetonitrile
α-Tolunitrile
α-Cyanotoluene
2-Phenylacetonitrile
(Cyanomethyl)benzene
Phenacetonitrile
α-Phenylacetonitrile
2-Phenylethanenitrile
NSC 118418
NSC 3407
Benzeneethanenitrile
Identifiers:
SMILES:
N#CCc1ccccc1
InChI:
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
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
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.75268 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzyl_cyanide None | Legacy Database |
| cas-boiling-point | 233.5 °C None | Legacy Database |
| cas-canonical-smile | N#CCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0214 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23.8 °C None | Legacy Database |
| cas-name | Phenylacetonitrile None | Legacy Database |
| wikipedia-name | Benzyl cyanide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.75900000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.15099999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
