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Molecule
2,4,6-Trimethoxybenzonitrile
CAS: 2571-54-2 · C10H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2571-54-2
- Molecular Formula
- C10H11NO3
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
2571-54-2
SMILES
COc1cc(OC)c(C#N)c(OC)c1
InChI Key
GBRHJUMDNWLSCT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3
Names and Synonyms
- 2,4,6-Trimethoxybenzonitrile Synonym
- Benzonitrile, 2,4,6-trimethoxy- Synonym
- 2,4,6-Trimethoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.20199999999997 g/mol | RDKit | |
| 193.202 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(OC)=CC(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBRHJUMDNWLSCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-144 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.480000000000004 Ų | RDKit |
| 51.48 Ų | RDKit | |
| LogP | 1.58408 | RDKit |
| 1.5841 | RDKit | |
| Molar Refractivity | 50.81300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
