Back to Search
Benzoic Acid, 4-(Acetylamino)-2-Methoxy-, Methyl Ester
CAS: 4093-29-2 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4093-29-2
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
Benzoic Acid, 4-(Acetylamino)-2-Methoxy-, Methyl Ester
Benzoic acid, 4-(acetylamino)-2-methoxy-, methyl ester
o-Anisic acid, 4-acetamido-, methyl ester
4-Acetamido-2-methoxybenzoic acid, methyl ester
Methyl 4-acetamido-2-methoxybenzoate
Methyl 4-acetylamino-2-methoxybenzoate
Identifiers:
SMILES:
COC(=O)c1ccc(N=C(C)O)cc1OC
InChI:
InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
Key Properties
Melting Point
127 °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 | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999998 g/mol | RDKit | |
| 223.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1OC)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OERVVBDWGVOBIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-(acetylamino)-2-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.0897 | RDKit |
| Molar Refractivity | 59.73130000000003 | RDKit |
