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Lobenzarit
CAS: 63329-53-3 | C14H10ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63329-53-3
Molecular Formula:
C14H10ClNO4
Molecular Mass:
291.69 g/mol
Names and Synonyms:
Lobenzarit
Benzoic acid, 2-[(2-carboxyphenyl)amino]-4-chloro-
2-[(2-Carboxyphenyl)amino]-4-chlorobenzoic acid
Lobenzarit
N-(2-Carboxyphenyl)-4-chloroanthranilic acid
CCA
2-(2-Carboxyanilino)-4-chlorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O
InChI:
InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
Key Properties
Melting Point
>306 °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 | 291.69 g/mol | CAS Common Chemistry |
| 291.02983548 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC2=CC(Cl)=CC=C2C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=UGDPYGKWIHHBMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >306 °C | CAS Common Chemistry |
| Name | Lobenzarit | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| LogP | 3.4800000000000013 | RDKit |
| Molar Refractivity | 75.09530000000002 | RDKit |
