Back to Search
3-Chlorobenzeneacetonitrile
CAS: 1529-41-5 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1529-41-5
Molecular Formula:
C8H6ClN
Molecular Mass:
151.60 g/mol
Names and Synonyms:
3-Chlorobenzeneacetonitrile
Benzeneacetonitrile, 3-chloro-
Acetonitrile, (m-chlorophenyl)-
3-Chlorobenzeneacetonitrile
m-Chlorobenzyl cyanide
3-Chlorophenylacetonitrile
3-Chlorobenzyl cyanide
m-Chlorophenylacetonitrile
m-Chlorobenzyl nitrile
2-(3-Chlorophenyl)acetonitrile
1-Chloro-3-(cyanomethyl)benzene
Identifiers:
SMILES:
N#CCc1cccc(Cl)c1
InChI:
InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
11.5 °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 | 151.60 g/mol | CAS Common Chemistry |
| 151.59599999999998 g/mol | RDKit | |
| 151.018876872 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 40.76900000000001 | RDKit |
