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Molecule
Methyl 2-(Acetylamino)-5-Chlorobenzoate
CAS: 20676-54-4 · C10H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20676-54-4
- Molecular Formula
- C10H10ClNO3
- Molecular Mass
- 227.65 g/mol
Identifiers
CAS Registry Number
20676-54-4
SMILES
COC(=O)c1cc(Cl)ccc1N=C(C)O
InChI Key
TVAAIYFBEWHVCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
Names and Synonyms
- Methyl 2-(Acetylamino)-5-Chlorobenzoate Synonym
- Benzoic acid, 2-(acetylamino)-5-chloro-, methyl ester Synonym
- Anthranilic acid, N-acetyl-5-chloro-, methyl ester Synonym
- Methyl 2-(acetylamino)-5-chlorobenzoate Synonym
- Methyl N-acetyl-5-chloroanthranilate Synonym
- Methyl 5-chloro-N-acetylanthranilate Synonym
- 2-Acetylamino-5-chloro-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.65 g/mol | CAS Common Chemistry |
| 227.64700000000002 g/mol | RDKit | |
| 227.647 g/mol | RDKit | |
| 227.644 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC(Cl)=CC=C1NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=TVAAIYFBEWHVCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Methyl 2-(acetylamino)-5-chlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 2.7345000000000006 | RDKit |
| 2.7345 | RDKit | |
| Molar Refractivity | 58.18930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 227.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 227.65 g/mol. Edit any field — others recompute live.
