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Molecule
3-Chlorobenzeneacetonitrile
CAS: 1529-41-5 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1529-41-5
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
1529-41-5
SMILES
N#CCc1cccc(Cl)c1
InChI Key
GTIKLPYCSAMPNG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
Names and Synonyms
- 3-Chlorobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3-chloro- Synonym
- Acetonitrile, (m-chlorophenyl)- Synonym
- 3-Chlorobenzeneacetonitrile Synonym
- m-Chlorobenzyl cyanide Synonym
- 3-Chlorophenylacetonitrile Synonym
- 3-Chlorobenzyl cyanide Synonym
- m-Chlorophenylacetonitrile Synonym
- m-Chlorobenzyl nitrile Synonym
- 2-(3-Chlorophenyl)acetonitrile Synonym
- 1-Chloro-3-(cyanomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.59599999999998 g/mol | RDKit | |
| 151.596 g/mol | RDKit | |
| 151.593 g/mol | chempirical lib | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTIKLPYCSAMPNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.5 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.40608 | RDKit |
| 2.4061 | RDKit | |
| Molar Refractivity | 40.76900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.018876872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 151.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
