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(2-Chlorophenyl)Acetonitrile
CAS: 2856-63-5 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2856-63-5
Molecular Formula:
C8H6ClN
Molecular Weight:
151.59599999999995 g/mol
Names and Synonyms:
(2-Chlorophenyl)Acetonitrile
2-(2-Chlorophenyl)acetonitrile
NSC 39462
o-Chlorobenzyl nitrile
o-Chlorophenylacetonitrile
(2-Chlorophenyl)acetonitrile
2-Chlorobenzyl cyanide
o-Chlorobenzyl cyanide
2-Chlorobenzeneacetonitrile
Acetonitrile, (o-chlorophenyl)-
Benzeneacetonitrile, 2-chloro-
Identifiers:
SMILES:
N#CCc1ccccc1Cl
InChI:
InChI=1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 151.59599999999995 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 |
| Physical Properties | LogP | 2.40608 | RDKit |
| molecular_mass | 151.60 g/mol | Legacy Database | |
| cas-boiling-point | 251 °C | Legacy Database | |
| cas-canonical-smile | N#CCC=1C=CC=CC1Cl | Legacy Database | |
| cas-inchi | InChI=1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=MRDUURPIPLIGQX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 24 °C | Legacy Database | |
| cas-name | (2-Chlorophenyl)acetonitrile | Legacy Database | |
| Molar | Molar Refractivity | 40.76900000000001 | RDKit |
