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Methyl 4-Acetamido-5-Chloro-2-Methoxybenzoate
CAS: 4093-31-6 | C11H12ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4093-31-6
Molecular Formula:
C11H12ClNO4
Molecular Mass:
257.67 g/mol
Names and Synonyms:
Methyl 4-Acetamido-5-Chloro-2-Methoxybenzoate
Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester
o-Anisic acid, 4-acetamido-5-chloro-, methyl ester
Methyl 4-acetamido-5-chloro-o-anisate
Methyl 2-methoxy-4-acetamido-5-chlorobenzoate
Methyl 2-methoxy-4-acetylamino-5-chlorobenzoate
Methyl 4-acetamido-5-chloro-2-methoxybenzoate
4-Acetamido-5-chloro-2-methoxybenzoic acid methyl ester
Methyl 4-acetylamino-5-chloro-2-methoxybenzoate
4-Acetylamino-5-chloro-2-methoxybenzoic acid methyl ester
Methyl 4-(acetylamino)-5-chloro-2-(methyloxy)benzoate
Identifiers:
SMILES:
COC(=O)c1cc(Cl)c(N=C(C)O)cc1OC
InChI:
InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)
Key Properties
Melting Point
153 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.67 g/mol | CAS Common Chemistry |
| 257.673 g/mol | RDKit | |
| 257.04548554400003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Cl)=C(C=C1OC)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OUEXNQRVYGYGIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Methyl 4-acetamido-5-chloro-2-methoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.743100000000001 | RDKit |
| Molar Refractivity | 64.74130000000002 | RDKit |
