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Molecule
N-(2-Chloroethyl)Benzamide
CAS: 26385-07-9 · C9H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26385-07-9
- Molecular Formula
- C9H10ClNO
- Molecular Mass
- 183.64 g/mol
Identifiers
CAS Registry Number
26385-07-9
SMILES
OC(=NCCCl)c1ccccc1
InChI Key
FYQJUYCGPLFWQR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Names and Synonyms
- N-(2-Chloroethyl)Benzamide Synonym
- Benzamide, N-(2-chloroethyl)- Synonym
- N-(2-Chloroethyl)benzamide Synonym
- NSC 520281 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.64 g/mol | CAS Common Chemistry |
| 183.63800000000003 g/mol | RDKit | |
| 183.638 g/mol | RDKit | |
| 183.635 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCCl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FYQJUYCGPLFWQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | N-(2-Chloroethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.2300000000000004 | RDKit |
| 2.23 | RDKit | |
| 2.06 | chempirical lib | |
| Molar Refractivity | 51.19480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.04509162 g/mol | RDKit |
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 = 183.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10ClNO.
