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2,3,4-Trimethoxybenzonitrile
CAS: 43020-38-8 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43020-38-8
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
2,3,4-Trimethoxybenzonitrile
Benzonitrile, 2,3,4-trimethoxy-
2,3,4-Trimethoxybenzonitrile
Identifiers:
SMILES:
COc1ccc(C#N)c(OC)c1OC
InChI:
InChI=1S/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3
Key Properties
Boiling Point
164-167 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
58 °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 | 193.20 g/mol | CAS Common Chemistry |
| 193.20199999999997 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Boiling Point | 164-167 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(OC)C(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCSGHMDKBZNXJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 2,3,4-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 |
| LogP | 1.5840799999999997 | RDKit |
| Molar Refractivity | 50.813000000000024 | RDKit |
