Back to Search
4-Chlorobenzonitrile
CAS: 623-03-0 | C7H4ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-03-0
Molecular Formula:
C7H4ClN
Molecular Weight:
137.569 g/mol
Names and Synonyms:
4-Chlorobenzonitrile
Benzonitrile, 4-chloro-
Benzonitrile, p-chloro-
4-Chlorobenzonitrile
p-Chlorobenzonitrile
p-Cyanochlorobenzene
p-Chlorocyanobenzene
1-Cyano-4-chlorobenzene
4-Chlorocyanobenzene
1-Chloro-4-cyanobenzene
4-Chlorobenzonitril
4-Cyanochlorobenzene
4-Cyanophenyl chloride
NSC 6111
4-Chlorophenyl cyanide
1-Chloro-4-benzonitrile
4-Chlorobenzenitrile
Identifiers:
SMILES:
N#Cc1ccc(Cl)cc1
InChI:
InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.569 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.003226808 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 | 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2116800000000003 | RDKit |
| molecular_mass | 137.57 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Chlorobenzonitrile None | Legacy Database |
| cas-boiling-point | 223 °C None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(Cl)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=GJNGXPDXRVXSEH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 95 °C None | Legacy Database |
| cas-name | 4-Chlorobenzonitrile None | Legacy Database |
| wikipedia-name | 4-Chlorobenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.16700000000001 | RDKit |
