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(3-Phenoxyphenyl)Acetonitrile
CAS: 51632-29-2 | C14H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51632-29-2
Molecular Formula:
C14H11NO
Molecular Mass:
209.25 g/mol
Names and Synonyms:
(3-Phenoxyphenyl)Acetonitrile
Benzeneacetonitrile, 3-phenoxy-
3-Phenoxybenzeneacetonitrile
(3-Phenoxyphenyl)acetonitrile
m-Phenoxybenzyl cyanide
3-Phenoxybenzyl cyanide
m-Phenoxyphenyl-acetonitrile
2-(3-Phenoxyphenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccc(Oc2ccccc2)c1
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
Key Properties
Boiling Point
161-163 °C @ Press: 1 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 | 209.25 g/mol | CAS Common Chemistry |
| 209.248 g/mol | RDKit | |
| 209.084063972 g/mol | RDKit | |
| Boiling Point | 161-163 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.5449800000000025 | RDKit |
| Molar Refractivity | 62.275000000000034 | RDKit |
