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3-Chlorobenzonitrile
CAS: 766-84-7 | C7H4ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-84-7
Molecular Formula:
C7H4ClN
Molecular Mass:
137.57 g/mol
Names and Synonyms:
3-Chlorobenzonitrile
Benzonitrile, 3-chloro-
Benzonitrile, m-chloro-
3-Chlorobenzonitrile
m-Chlorobenzonitrile
m-Cyanochlorobenzene
m-Chlorocyanobenzene
m-Chlorobenzonitrile
NSC 59733
Identifiers:
SMILES:
N#Cc1cccc(Cl)c1
InChI:
InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
Key Properties
Melting Point
41 °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 | 137.57 g/mol | CAS Common Chemistry |
| 137.569 g/mol | RDKit | |
| 137.003226808 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Chlorobenzonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WBUOVKBZJOIOAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.2116800000000003 | RDKit |
| Molar Refractivity | 36.16700000000001 | RDKit |
