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Molecule
4-(Aminocarbonyl)Benzoic Acid
CAS: 6051-43-0 · C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6051-43-0
- Molecular Formula
- C8H7NO3
- Molecular Mass
- 165.15 g/mol
Identifiers
CAS Registry Number
6051-43-0
SMILES
NC(=O)c1ccc(C(=O)O)cc1
InChI Key
JMHSCWJIDIKGNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
Names and Synonyms
- 4-(Aminocarbonyl)Benzoic Acid Synonym
- Benzoic acid, 4-(aminocarbonyl)- Synonym
- Terephthalamic acid Synonym
- 4-(Aminocarbonyl)benzoic acid Synonym
- p-Carbamoylbenzoic acid Synonym
- 4-Carbamoylbenzoic acid Synonym
- p-Carboxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JMHSCWJIDIKGNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 4-(Aminocarbonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 0.4837 | RDKit |
| Molar Refractivity | 41.919200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
