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4-(Phenylmethoxy)Benzeneacetonitrile
CAS: 838-96-0 | C15H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
838-96-0
Molecular Formula:
C15H13NO
Molecular Mass:
223.27 g/mol
Names and Synonyms:
4-(Phenylmethoxy)Benzeneacetonitrile
Benzeneacetonitrile, 4-(phenylmethoxy)-
Acetonitrile, [p-(benzyloxy)phenyl]-
4-(Phenylmethoxy)benzeneacetonitrile
p-(Benzyloxy)benzyl cyanide
4-(Benzyloxy)phenylacetonitrile
1-[4-(Benzyloxy)phenyl]acetonitrile
2-[4-(Benzyloxy)phenyl]acetonitrile
2-(4-Phenylmethoxyphenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C15H13NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10,12H2
Key Properties
Boiling Point
170-173 °C @ Press: 0.125 Torr
CAS Common Chemistry
Melting Point
68.5-69 °C
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 |
| 223.275 g/mol | RDKit | |
| 223.099714036 g/mol | RDKit | |
| Boiling Point | 170-173 °C @ Press: 0.125 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QKEYZRVDFZDOEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68.5-69 °C | CAS Common Chemistry |
| Name | 4-(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 | 3.3316800000000013 | RDKit |
| Molar Refractivity | 66.53300000000003 | RDKit |
