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Molecule
4-(Phenylmethoxy)Benzeneacetonitrile
CAS: 838-96-0 · C15H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 838-96-0
- Molecular Formula
- C15H13NO
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
838-96-0
SMILES
N#CCc1ccc(OCc2ccccc2)cc1
InChI Key
QKEYZRVDFZDOEP-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Phenylmethoxy)Benzeneacetonitrile Synonym
- Benzeneacetonitrile, 4-(phenylmethoxy)- Synonym
- Acetonitrile, [p-(benzyloxy)phenyl]- Synonym
- 4-(Phenylmethoxy)benzeneacetonitrile Synonym
- p-(Benzyloxy)benzyl cyanide Synonym
- 4-(Benzyloxy)phenylacetonitrile Synonym
- 1-[4-(Benzyloxy)phenyl]acetonitrile Synonym
- 2-[4-(Benzyloxy)phenyl]acetonitrile Synonym
- 2-(4-Phenylmethoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.27 g/mol | CAS Common Chemistry |
| 223.275 g/mol | RDKit | |
| 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 |
| 33.02 Ų | RDKit | |
| LogP | 3.3316800000000013 | RDKit |
| 3.3317 | RDKit | |
| Molar Refractivity | 66.53300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 223.099714036 g/mol | RDKit |
| Boiling Point | 170-173 °C @ 0.125 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.
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MW = 223.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO.
