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Phthalamic Acid
CAS: 88-97-1 | C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-97-1
Molecular Formula:
C8H7NO3
Molecular Mass:
165.15 g/mol
Names and Synonyms:
Phthalamic Acid
Phthalamidic acid
Benzoic acid, 2-(aminocarbonyl)-
Phthalamic acid
2-(Aminocarbonyl)benzoic acid
Phthalamide acid
o-Carbamoylbenzoic acid
Phthalic acid monoamide
Phthalic monoamide
2-Carbamoylbenzoic acid
NSC 5344
Identifiers:
SMILES:
N=C(O)c1ccccc1C(=O)O
InChI:
InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
Key Properties
Melting Point
185-186 °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 | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CYMRPDYINXWJFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | Phthalamic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 1.26817 | RDKit |
| Molar Refractivity | 42.85880000000001 | RDKit |
