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3,4-Diethoxybenzeneacetonitrile
CAS: 27472-21-5 | C12H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27472-21-5
Molecular Formula:
C12H15NO2
Molecular Mass:
205.26 g/mol
Names and Synonyms:
3,4-Diethoxybenzeneacetonitrile
Benzeneacetonitrile, 3,4-diethoxy-
Acetonitrile, (3,4-diethoxyphenyl)-
3,4-Diethoxybenzeneacetonitrile
3,4-Diethoxyphenylacetonitrile
3,4-Diethoxybenzyl cyanide
2-(3,4-Diethoxyphenyl)acetonitrile
Identifiers:
SMILES:
CCOc1ccc(CC#N)cc1OCC
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
Key Properties
Boiling Point
175-180 °C
CAS Common Chemistry
Melting Point
37 °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 | 205.26 g/mol | CAS Common Chemistry |
| 205.25699999999995 g/mol | RDKit | |
| 205.11027872 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 |
| Molar Refractivity | 58.09700000000004 | RDKit |
