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Molecule
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
Identifiers
CAS Registry Number
766-84-7
SMILES
N#Cc1cccc(Cl)c1
InChI Key
WBUOVKBZJOIOAE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
Names and Synonyms
- 3-Chlorobenzonitrile Synonym
- Benzonitrile, 3-chloro- Synonym
- Benzonitrile, m-chloro- Synonym
- 3-Chlorobenzonitrile Synonym
- m-Chlorobenzonitrile Synonym
- m-Cyanochlorobenzene Synonym
- m-Chlorocyanobenzene Synonym
- m-Chlorobenzonitrile Synonym
- NSC 59733 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.57 g/mol | CAS Common Chemistry |
| 137.569 g/mol | RDKit | |
| 137.566 g/mol | chempirical lib | |
| 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 |
| 2.2117 | RDKit | |
| Molar Refractivity | 36.16700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.003226808 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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MW = 137.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClN.
