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Molecule
4-Aminobenzamide
CAS: 2835-68-9 · C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2835-68-9
- Molecular Formula
- C7H8N2O
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
2835-68-9
SMILES
NC(=O)c1ccc(N)cc1
InChI Key
QIKYZXDTTPVVAC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
Names and Synonyms
- 4-Aminobenzamide Systematic Name
- Benzamide, 4-amino- Synonym
- Benzamide, p-amino- Synonym
- 4-Aminobenzamide Synonym
- p-Aminobenzamide Synonym
- p-Carbamoylaniline Synonym
- 4-Carbamoylaniline Synonym
- SR 4329 Synonym
- p-Aminobenzenecarboxamide Synonym
- (4-Aminophenyl)carboxamide Synonym
- 4-Aminobenzenecarboxamide Synonym
- (4-(Aminocarbonyl)phenyl)amine Synonym
- NSC 233920 Synonym
- NSC 36963 Synonym
- 4-Carboxamidoaniline Synonym
- 4-(Aminocarbonyl)aniline Synonym
- p-Aminocarbonylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QIKYZXDTTPVVAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 4-Aminobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.11 Ų | RDKit |
| LogP | 0.3677 | RDKit |
| 0.35 | chempirical lib | |
| Molar Refractivity | 39.3723 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
