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Molecule
2-[(3-Chlorophenyl)Amino]Benzoic Acid
CAS: 13278-36-9 · C13H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13278-36-9
- Molecular Formula
- C13H10ClNO2
- Molecular Mass
- 247.68 g/mol
Identifiers
CAS Registry Number
13278-36-9
SMILES
O=C(O)c1ccccc1Nc1cccc(Cl)c1
InChI Key
OVMWPVYEBVFZHM-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(3-Chlorophenyl)Amino]Benzoic Acid Synonym
- Benzoic acid, 2-[(3-chlorophenyl)amino]- Synonym
- Anthranilic acid, N-(m-chlorophenyl)- Synonym
- 2-[(3-Chlorophenyl)amino]benzoic acid Synonym
- N-(3-Chlorophenyl)-anthranilic acid Synonym
- N-(m-Chlorophenyl)anthranilic acid Synonym
- NSC 49135 Synonym
- 2-(3-Chloroanilino)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.68 g/mol | CAS Common Chemistry |
| 247.68099999999998 g/mol | RDKit | |
| 247.681 g/mol | RDKit | |
| 247.678 g/mol | chempirical lib | |
| 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 |
| 3.7818 | RDKit | |
| Molar Refractivity | 68.13600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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 = 247.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10ClNO2.
