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Molecule
Lobenzarit
CAS: 63329-53-3 · C14H10ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63329-53-3
- Molecular Formula
- C14H10ClNO4
- Molecular Mass
- 291.69 g/mol
Identifiers
CAS Registry Number
63329-53-3
SMILES
O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O
InChI Key
UGDPYGKWIHHBMB-UHFFFAOYSA-N
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)
Names and Synonyms
- Lobenzarit Common Name
- Benzoic acid, 2-[(2-carboxyphenyl)amino]-4-chloro- Synonym
- 2-[(2-Carboxyphenyl)amino]-4-chlorobenzoic acid Synonym
- Lobenzarit Synonym
- N-(2-Carboxyphenyl)-4-chloroanthranilic acid Synonym
- CCA Synonym
- 2-(2-Carboxyanilino)-4-chlorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.69 g/mol | CAS Common Chemistry |
| 291.687 g/mol | chempirical lib | |
| 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 |
| 86.63 Ų | RDKit | |
| LogP | 3.4800000000000013 | RDKit |
| 3.48 | RDKit | |
| Molar Refractivity | 75.09530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 291.02983548 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 291.69 g/mol. Edit any field — others recompute live.
