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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
Names and Synonyms:
3-Chlorobenzamide
Benzamide, 3-chloro-
Benzamide, m-chloro-
3-Chlorobenzamide
m-Chlorobenzamide
Identifiers:
SMILES:
N=C(O)c1cccc(Cl)c1
InChI:
InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
Key Properties
Boiling Point
99-100 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
133-134 °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 | 155.58 g/mol | CAS Common Chemistry |
| 155.58399999999997 g/mol | RDKit | |
| 155.013791492 g/mol | RDKit | |
| Boiling Point | 99-100 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 40.90950000000001 | RDKit |
