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 Weight:
151.59599999999998 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.60 g/mol | Legacy Database |
| cas-boiling-point | 261 °C | Legacy Database | |
| cas-canonical-smile | N#CCC=1C=CC=C(Cl)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=GTIKLPYCSAMPNG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 11.5 °C | Legacy Database | |
| cas-name | 3-Chlorobenzeneacetonitrile | Legacy Database | |
| LogP | 2.40608 | RDKit | |
| Molecular | Molecular Weight | 151.59599999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.018876872 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Molar | Molar Refractivity | 40.76900000000001 | RDKit |
