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Molecule
Phthalanilic Acid
CAS: 4727-29-1 · C14H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4727-29-1
- Molecular Formula
- C14H11NO3
- Molecular Mass
- 241.25 g/mol
Identifiers
CAS Registry Number
4727-29-1
SMILES
O=C(O)c1ccccc1C(O)=Nc1ccccc1
InChI Key
DSUPUOGOCIFZBG-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)
Names and Synonyms
- Phthalanilic Acid Synonym
- Benzoic acid, 2-[(phenylamino)carbonyl]- Synonym
- Phthalanilic acid Synonym
- 2-[(Phenylamino)carbonyl]benzoic acid Synonym
- N-Phenylphthalamic acid Synonym
- 2-(Phenylcarbamoyl)benzoic acid Synonym
- o-(Phenylcarbamoyl)benzoic acid Synonym
- Phthalomonoanilide Synonym
- Phthalic monoanilide Synonym
- Nevirol Synonym
- Phthalic acid monoanilide Synonym
- N-Phenylphthalamidic acid Synonym
- 2-Carboxybenzanilide Synonym
- Lemax Synonym
- NSC 26414 Synonym
- 2-(Anilinocarbonyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.246 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DSUPUOGOCIFZBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C (decomp) | CAS Common Chemistry |
| Name | Phthalanilic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.0211000000000006 | RDKit |
| 3.0211 | RDKit | |
| Molar Refractivity | 68.66910000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 241.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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 = 241.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11NO3.
