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(3,4,5-Trimethoxyphenyl)Acetonitrile
CAS: 13338-63-1 | C11H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13338-63-1
Molecular Formula:
C11H13NO3
Molecular Mass:
207.23 g/mol
Names and Synonyms:
(3,4,5-Trimethoxyphenyl)Acetonitrile
Benzeneacetonitrile, 3,4,5-trimethoxy-
Acetonitrile, (3,4,5-trimethoxyphenyl)-
3,4,5-Trimethoxybenzeneacetonitrile
3,4,5-Trimethoxybenzylnitrile
(3,4,5-Trimethoxyphenyl)acetonitrile
3,4,5-Trimethoxybenzyl cyanide
2-(3,4,5-Trimethoxyphenyl)acetonitrile
NSC 97556
Identifiers:
SMILES:
COc1cc(CC#N)cc(OC)c1OC
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
Key Properties
Melting Point
77 °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 | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999998 g/mol | RDKit | |
| 207.089543276 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 |
| LogP | 1.7784799999999998 | RDKit |
| Molar Refractivity | 55.41500000000004 | RDKit |
