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Molecule
(3,4,5-Trimethoxyphenyl)Acetonitrile
CAS: 13338-63-1 · C11H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13338-63-1
- Molecular Formula
- C11H13NO3
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
13338-63-1
SMILES
COc1cc(CC#N)cc(OC)c1OC
InChI Key
ACFJNTXCEQCDBX-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
Names and Synonyms
- (3,4,5-Trimethoxyphenyl)Acetonitrile Synonym
- Benzeneacetonitrile, 3,4,5-trimethoxy- Synonym
- Acetonitrile, (3,4,5-trimethoxyphenyl)- Synonym
- 3,4,5-Trimethoxybenzeneacetonitrile Synonym
- 3,4,5-Trimethoxybenzylnitrile Synonym
- (3,4,5-Trimethoxyphenyl)acetonitrile Synonym
- 3,4,5-Trimethoxybenzyl cyanide Synonym
- 2-(3,4,5-Trimethoxyphenyl)acetonitrile Synonym
- NSC 97556 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999998 g/mol | RDKit | |
| 207.229 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACFJNTXCEQCDBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | (3,4,5-Trimethoxyphenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.480000000000004 Ų | RDKit |
| 51.48 Ų | RDKit | |
| LogP | 1.7784799999999998 | RDKit |
| 1.7785 | RDKit | |
| Molar Refractivity | 55.41500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 207.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 207.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO3.
