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Molecule
2-(Acetylamino)-6-Chlorobenzoic Acid
CAS: 19407-42-2 · C9H8ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19407-42-2
- Molecular Formula
- C9H8ClNO3
- Molecular Mass
- 213.62 g/mol
Identifiers
CAS Registry Number
19407-42-2
SMILES
CC(O)=Nc1cccc(Cl)c1C(=O)O
InChI Key
VFHSJTHAMJFUCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
Names and Synonyms
- 2-(Acetylamino)-6-Chlorobenzoic Acid Systematic Name
- Benzoic acid, 2-(acetylamino)-6-chloro- Synonym
- Anthranilic acid, N-acetyl-6-chloro- Synonym
- 2-(Acetylamino)-6-chlorobenzoic acid Synonym
- N-Acetyl-6-chloroanthranilic acid Synonym
- 2-Acetamido-6-chlorobenzoic acid Synonym
- 2-Chloro-6-acetamidobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.62 g/mol | CAS Common Chemistry |
| 213.61999999999998 g/mol | RDKit | |
| 213.617 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=CC1NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VFHSJTHAMJFUCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-207 °C | CAS Common Chemistry |
| Name | 2-(Acetylamino)-6-chlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.6461000000000006 | RDKit |
| 2.6461 | RDKit | |
| Molar Refractivity | 53.809100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 213.019270796 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 = 213.62 g/mol. Edit any field — others recompute live.
