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3-(Phenylmethoxy)Benzeneacetonitrile
CAS: 20967-96-8 | C15H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20967-96-8
Molecular Formula:
C15H13NO
Molecular Mass:
223.27 g/mol
Names and Synonyms:
3-(Phenylmethoxy)Benzeneacetonitrile
Benzeneacetonitrile, 3-(phenylmethoxy)-
Acetonitrile, [m-(benzyloxy)phenyl]-
3-(Phenylmethoxy)benzeneacetonitrile
[m-(Benzyloxy)phenyl]acetonitrile
[3-(Benzyloxy)phenyl]acetonitrile
3′-Benzyloxyphenylacetonitrile
2-[3-(Benzyloxy)phenyl]acetonitrile
2-(3-Phenylmethoxyphenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccc(OCc2ccccc2)c1
InChI:
InChI=1S/C15H13NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9,12H2
Key Properties
Boiling Point
162-166 °C @ Press: 0.55 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 | 223.27 g/mol | CAS Common Chemistry |
| 223.27499999999998 g/mol | RDKit | |
| 223.099714036 g/mol | RDKit | |
| Boiling Point | 162-166 °C @ Press: 0.55 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=C(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CKZFVIPFANUBDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Phenylmethoxy)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 3.331680000000002 | RDKit |
| Molar Refractivity | 66.53300000000003 | RDKit |
