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3,4-Dimethoxybenzeneacetonitrile
CAS: 93-17-4 | C10H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-17-4
Molecular Formula:
C10H11NO2
Molecular Mass:
177.20 g/mol
Names and Synonyms:
3,4-Dimethoxybenzeneacetonitrile
Benzeneacetonitrile, 3,4-dimethoxy-
Acetonitrile, (3,4-dimethoxyphenyl)-
3,4-Dimethoxybenzeneacetonitrile
(3,4-Dimethoxyphenyl)acetonitrile
Homoveratronitrile
3,4-Dimethoxybenzyl cyanide
Veratryl cyanide
2-(3,4-Dimethoxyphenyl)acetonitrile
NSC 6324
3,4-Methyleneoxyphenyl acetonitrile
Identifiers:
SMILES:
COc1ccc(CC#N)cc1OC
InChI:
InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
Key Properties
Boiling Point
171-178 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
64-65 °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 | 177.20 g/mol | CAS Common Chemistry |
| 177.203 g/mol | RDKit | |
| 177.078978592 g/mol | RDKit | |
| Boiling Point | 171-178 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASLSUMISAQDOOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 3,4-Dimethoxybenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.76988 | RDKit |
| Molar Refractivity | 48.86300000000003 | RDKit |
