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3-Aminobenzamide
CAS: 3544-24-9 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3544-24-9
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
3-Aminobenzamide
Benzamide, 3-amino-
Benzamide, m-amino-
3-Aminobenzamide
m-Aminobenzamide
SR 4294
[3-(Aminocarbonyl)phenyl]amine
NSC 36962
3-Carboxamidoaniline
WD 97-000835
3-(Aminocarbonyl)aniline
3-Carbamoylaniline
INO 1001
Identifiers:
SMILES:
N=C(O)c1cccc(N)c1
InChI:
InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
Key Properties
Melting Point
115-116 °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 | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Aminobenzamide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GSCPDZHWVNUUFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 3-Aminobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.1 Ų | RDKit |
| LogP | 1.15217 | RDKit |
| Molar Refractivity | 40.31190000000001 | RDKit |
