Back to Search
2-[(3-Chlorophenyl)Amino]Benzoic Acid
CAS: 13278-36-9 | C13H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13278-36-9
Molecular Formula:
C13H10ClNO2
Molecular Mass:
247.68 g/mol
Names and Synonyms:
2-[(3-Chlorophenyl)Amino]Benzoic Acid
Benzoic acid, 2-[(3-chlorophenyl)amino]-
Anthranilic acid, N-(m-chlorophenyl)-
2-[(3-Chlorophenyl)amino]benzoic acid
N-(3-Chlorophenyl)-anthranilic acid
N-(m-Chlorophenyl)anthranilic acid
NSC 49135
2-(3-Chloroanilino)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1Nc1cccc(Cl)c1
InChI:
InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
Key Properties
Melting Point
167-168 °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 | 247.68 g/mol | CAS Common Chemistry |
| 247.68099999999998 g/mol | RDKit | |
| 247.04000624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=OVMWPVYEBVFZHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 2-[(3-Chlorophenyl)amino]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 3.7818000000000014 | RDKit |
| Molar Refractivity | 68.13600000000002 | RDKit |
