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Molecule
2-(3-Chlorophenoxy)Acetonitrile
CAS: 43111-32-6 · C8H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43111-32-6
- Molecular Formula
- C8H6ClNO
- Molecular Mass
- 167.60 g/mol
Identifiers
CAS Registry Number
43111-32-6
SMILES
N#CCOc1cccc(Cl)c1
InChI Key
NHHNUPMHGVIQQC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,5H2
Names and Synonyms
- 2-(3-Chlorophenoxy)Acetonitrile Synonym
- Acetonitrile, 2-(3-chlorophenoxy)- Synonym
- Acetonitrile, (3-chlorophenoxy)- Synonym
- Acetonitrile, (m-chlorophenoxy)- Synonym
- 2-(3-Chlorophenoxy)acetonitrile Synonym
- 3-Chlorophenoxyacetonitrile Synonym
- (m-Chlorophenoxy)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.60 g/mol | CAS Common Chemistry |
| 167.59499999999997 g/mol | RDKit | |
| 167.595 g/mol | RDKit | |
| 167.592 g/mol | chempirical lib | |
| 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 |
| 33.02 Ų | RDKit | |
| LogP | 2.24238 | RDKit |
| 2.2424 | RDKit | |
| Molar Refractivity | 42.56000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.013791492 g/mol | RDKit |
| Boiling Point | 89 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| 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 = 167.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO.
