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Molecule
3-Chlorobenzamide
CAS: 618-48-4 · C7H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 618-48-4
- Molecular Formula
- C7H6ClNO
- Molecular Mass
- 155.58 g/mol
Identifiers
CAS Registry Number
618-48-4
SMILES
N=C(O)c1cccc(Cl)c1
InChI Key
MJTGQALMWUUPQM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
Names and Synonyms
- 3-Chlorobenzamide Synonym
- m-Chlorobenzamide Synonym
- 3-Chlorobenzamide Synonym
- Benzamide, 3-chloro- Synonym
- Benzamide, m-chloro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.58 g/mol | CAS Common Chemistry |
| 155.58399999999997 g/mol | RDKit | |
| 155.584 g/mol | RDKit | |
| 155.581 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MJTGQALMWUUPQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.22337 | RDKit |
| 2.2234 | RDKit | |
| Molar Refractivity | 40.90950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.013791492 g/mol | RDKit |
| Boiling Point | 99-100 °C @ 15 Torr | CAS Common Chemistry |
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 = 155.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO.
