Back to Search
2-(Acetylamino)-6-Chlorobenzoic Acid
CAS: 19407-42-2 | C9H8ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19407-42-2
Molecular Formula:
C9H8ClNO3
Molecular Mass:
213.62 g/mol
Names and Synonyms:
2-(Acetylamino)-6-Chlorobenzoic Acid
Benzoic acid, 2-(acetylamino)-6-chloro-
Anthranilic acid, N-acetyl-6-chloro-
2-(Acetylamino)-6-chlorobenzoic acid
N-Acetyl-6-chloroanthranilic acid
2-Acetamido-6-chlorobenzoic acid
2-Chloro-6-acetamidobenzoic acid
Identifiers:
SMILES:
CC(O)=Nc1cccc(Cl)c1C(=O)O
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)
Key Properties
Melting Point
204-207 °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 | 213.62 g/mol | CAS Common Chemistry |
| 213.61999999999998 g/mol | RDKit | |
| 213.019270796 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.809100000000015 | RDKit |
