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Molecule
4-Chlorobenzonitrile
CAS: 623-03-0 · C7H4ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-03-0
- Molecular Formula
- C7H4ClN
- Molecular Mass
- 137.57 g/mol
Identifiers
CAS Registry Number
623-03-0
SMILES
N#Cc1ccc(Cl)cc1
InChI Key
GJNGXPDXRVXSEH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Names and Synonyms
- 4-Chlorobenzonitrile Synonym
- Benzonitrile, 4-chloro- Synonym
- Benzonitrile, p-chloro- Synonym
- 4-Chlorobenzonitrile Synonym
- p-Chlorobenzonitrile Synonym
- p-Cyanochlorobenzene Synonym
- p-Chlorocyanobenzene Synonym
- 1-Cyano-4-chlorobenzene Synonym
- 4-Chlorocyanobenzene Synonym
- 1-Chloro-4-cyanobenzene Synonym
- 4-Chlorobenzonitril Synonym
- 4-Cyanochlorobenzene Synonym
- 4-Cyanophenyl chloride Synonym
- NSC 6111 Synonym
- 4-Chlorophenyl cyanide Synonym
- 1-Chloro-4-benzonitrile Synonym
- 4-Chlorobenzenitrile 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/4-Chlorobenzonitrile | CAS Common Chemistry |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GJNGXPDXRVXSEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 4-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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
