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Molecule
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
Identifiers
CAS Registry Number
4093-31-6
SMILES
COC(=O)c1cc(Cl)c(N=C(C)O)cc1OC
InChI Key
OUEXNQRVYGYGIK-UHFFFAOYSA-N
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)
Names and Synonyms
- Methyl 4-Acetamido-5-Chloro-2-Methoxybenzoate Common Name
- Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester Synonym
- o-Anisic acid, 4-acetamido-5-chloro-, methyl ester Synonym
- Methyl 4-acetamido-5-chloro-o-anisate Synonym
- Methyl 2-methoxy-4-acetamido-5-chlorobenzoate Synonym
- Methyl 2-methoxy-4-acetylamino-5-chlorobenzoate Synonym
- Methyl 4-acetamido-5-chloro-2-methoxybenzoate Synonym
- 4-Acetamido-5-chloro-2-methoxybenzoic acid methyl ester Synonym
- Methyl 4-acetylamino-5-chloro-2-methoxybenzoate Synonym
- 4-Acetylamino-5-chloro-2-methoxybenzoic acid methyl ester Synonym
- Methyl 4-(acetylamino)-5-chloro-2-(methyloxy)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.67 g/mol | CAS Common Chemistry |
| 257.673 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 |
| 2.7431 | RDKit | |
| Molar Refractivity | 64.74130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 257.04548554400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 257.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12ClNO4.
