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Molecule
3,4-Dimethoxybenzeneacetonitrile
CAS: 93-17-4 · C10H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-17-4
- Molecular Formula
- C10H11NO2
- Molecular Mass
- 177.20 g/mol
Identifiers
CAS Registry Number
93-17-4
SMILES
COc1ccc(CC#N)cc1OC
InChI Key
ASLSUMISAQDOOB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
Names and Synonyms
- 3,4-Dimethoxybenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3,4-dimethoxy- Synonym
- Acetonitrile, (3,4-dimethoxyphenyl)- Synonym
- 3,4-Dimethoxybenzeneacetonitrile Synonym
- (3,4-Dimethoxyphenyl)acetonitrile Synonym
- Homoveratronitrile Synonym
- 3,4-Dimethoxybenzyl cyanide Synonym
- Veratryl cyanide Synonym
- 2-(3,4-Dimethoxyphenyl)acetonitrile Synonym
- NSC 6324 Synonym
- 3,4-Methyleneoxyphenyl acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.20 g/mol | CAS Common Chemistry |
| 177.203 g/mol | RDKit | |
| 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 |
| 1.7699 | RDKit | |
| Molar Refractivity | 48.86300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 177.078978592 g/mol | RDKit |
| Boiling Point | 171-178 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 177.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO2.
