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Molecule
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
Identifiers
CAS Registry Number
19694-10-1
SMILES
N=C(O)c1ccc(Cl)c(N)c1
InChI Key
QHMDKGRWJVOUFU-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)
Names and Synonyms
- 3-Amino-4-Chlorobenzamide Systematic Name
- 4-Chloro-3-aminobenzamide Synonym
- Benzamide, 3-amino-4-chloro- Synonym
- 3-Amino-4-chlorobenzamide Synonym
- 3-Amino-4-chlorobenzenecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.599 g/mol | RDKit | |
| 170.596 g/mol | chempirical lib | |
| 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 |
| 1.8056 | RDKit | |
| Molar Refractivity | 45.3219 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2O.
