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3-Amino-4-Chlorobenzamide
CAS: 19694-10-1 | C7H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19694-10-1
Molecular Formula:
C7H7ClN2O
Molecular Mass:
170.60 g/mol
Names and Synonyms:
3-Amino-4-Chlorobenzamide
4-Chloro-3-aminobenzamide
Benzamide, 3-amino-4-chloro-
3-Amino-4-chlorobenzamide
3-Amino-4-chlorobenzenecarboxamide
Identifiers:
SMILES:
N=C(O)c1ccc(Cl)c(N)c1
InChI:
InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)
Key Properties
Melting Point
164 °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 | 170.60 g/mol | CAS Common Chemistry |
| 170.599 g/mol | RDKit | |
| 170.024690524 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QHMDKGRWJVOUFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 3-Amino-4-chlorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.8055700000000001 | RDKit |
| Molar Refractivity | 45.3219 | RDKit |
