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Phthalanilic Acid
CAS: 4727-29-1 | C14H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4727-29-1
Molecular Formula:
C14H11NO3
Molecular Mass:
241.25 g/mol
Names and Synonyms:
Phthalanilic Acid
Benzoic acid, 2-[(phenylamino)carbonyl]-
Phthalanilic acid
2-[(Phenylamino)carbonyl]benzoic acid
N-Phenylphthalamic acid
2-(Phenylcarbamoyl)benzoic acid
o-(Phenylcarbamoyl)benzoic acid
Phthalomonoanilide
Phthalic monoanilide
Nevirol
Phthalic acid monoanilide
N-Phenylphthalamidic acid
2-Carboxybenzanilide
Lemax
NSC 26414
2-(Anilinocarbonyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1C(O)=Nc1ccccc1
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)
Key Properties
Melting Point
169 °C (decomp)
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 | 241.25 g/mol | CAS Common Chemistry |
| 241.246 g/mol | RDKit | |
| 241.073893212 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 |
| Molar Refractivity | 68.66910000000001 | RDKit |
