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2-(3-Chlorophenoxy)Acetonitrile
CAS: 43111-32-6 | C8H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43111-32-6
Molecular Formula:
C8H6ClNO
Molecular Mass:
167.60 g/mol
Names and Synonyms:
2-(3-Chlorophenoxy)Acetonitrile
Acetonitrile, 2-(3-chlorophenoxy)-
Acetonitrile, (3-chlorophenoxy)-
Acetonitrile, (m-chlorophenoxy)-
2-(3-Chlorophenoxy)acetonitrile
3-Chlorophenoxyacetonitrile
(m-Chlorophenoxy)acetonitrile
Identifiers:
SMILES:
N#CCOc1cccc(Cl)c1
InChI:
InChI=1S/C8H6ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,5H2
Key Properties
Boiling Point
89 °C @ Press: 0.2 Torr
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 | 167.60 g/mol | CAS Common Chemistry |
| 167.59499999999997 g/mol | RDKit | |
| 167.013791492 g/mol | RDKit | |
| Boiling Point | 89 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCOC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NHHNUPMHGVIQQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Chlorophenoxy)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 2.24238 | RDKit |
| Molar Refractivity | 42.56000000000002 | RDKit |
