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Benzonitrile
CAS: 100-47-0 | C7H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-47-0
Molecular Formula:
C7H5N
Molecular Weight:
103.12399999999997 g/mol
Names and Synonyms:
Benzonitrile
NSC 8039
Benzenenitrile
Benzonitril
Phenyl cyanide
Benzoic acid nitrile
Benzonitrile
Benzenecarbonitrile
Cyanobenzene
Benzene, cyano-
Identifiers:
SMILES:
N#Cc1ccccc1
InChI:
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.12 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzonitrile None | Legacy Database |
| cas-boiling-point | 190.7 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.010 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -13.1 °C None | Legacy Database |
| cas-name | Benzonitrile None | Legacy Database |
| wikipedia-name | Benzonitrile None | Legacy Database |
| LogP | 1.5582799999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.12399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.04219916 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.156999999999996 | RDKit |
