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Molecule
(3-Phenoxyphenyl)Acetonitrile
CAS: 51632-29-2 · C14H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51632-29-2
- Molecular Formula
- C14H11NO
- Molecular Mass
- 209.25 g/mol
Identifiers
CAS Registry Number
51632-29-2
SMILES
N#CCc1cccc(Oc2ccccc2)c1
InChI Key
DKGMALJGFUHPGB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2
Names and Synonyms
- (3-Phenoxyphenyl)Acetonitrile Common Name
- Benzeneacetonitrile, 3-phenoxy- Synonym
- 3-Phenoxybenzeneacetonitrile Synonym
- (3-Phenoxyphenyl)acetonitrile Synonym
- m-Phenoxybenzyl cyanide Synonym
- 3-Phenoxybenzyl cyanide Synonym
- m-Phenoxyphenyl-acetonitrile Synonym
- 2-(3-Phenoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.25 g/mol | CAS Common Chemistry |
| 209.248 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DKGMALJGFUHPGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Phenoxyphenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 3.5449800000000025 | RDKit |
| 3.545 | RDKit | |
| Molar Refractivity | 62.275000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 209.084063972 g/mol | RDKit |
| Boiling Point | 161-163 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 209.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11NO.
