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Molecule
3,4-Diethoxybenzeneacetonitrile
CAS: 27472-21-5 · C12H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27472-21-5
- Molecular Formula
- C12H15NO2
- Molecular Mass
- 205.26 g/mol
Identifiers
CAS Registry Number
27472-21-5
SMILES
CCOc1ccc(CC#N)cc1OCC
InChI Key
OBDKFHFLERWBBI-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3
Names and Synonyms
- 3,4-Diethoxybenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 3,4-diethoxy- Synonym
- Acetonitrile, (3,4-diethoxyphenyl)- Synonym
- 3,4-Diethoxybenzeneacetonitrile Synonym
- 3,4-Diethoxyphenylacetonitrile Synonym
- 3,4-Diethoxybenzyl cyanide Synonym
- 2-(3,4-Diethoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| 205.25699999999995 g/mol | RDKit | |
| 205.257 g/mol | RDKit | |
| Boiling Point | 175-180 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBDKFHFLERWBBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 3,4-Diethoxybenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 2.5500800000000003 | RDKit |
| 2.5501 | RDKit | |
| Molar Refractivity | 58.09700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 205.11027872 g/mol | RDKit |
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 = 205.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO2.
