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N-[4-(2-Chloroacetyl)Phenyl]Methanesulfonamide
CAS: 64488-52-4 | C9H10ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64488-52-4
Molecular Formula:
C9H10ClNO3S
Molecular Mass:
247.70 g/mol
Names and Synonyms:
N-[4-(2-Chloroacetyl)Phenyl]Methanesulfonamide
Methanesulfonamide, N-[4-(2-chloroacetyl)phenyl]-
Methanesulfonamide, N-[4-(chloroacetyl)phenyl]-
N-[4-(2-Chloroacetyl)phenyl]methanesulfonamide
4′-(Chloroacetyl)methanesulfonanilide
2-Chloro-4′-methanesulfonamidoacetophenone
4-(Chloroacetyl)methanesulfonanilide
Identifiers:
SMILES:
CS(=O)(=O)Nc1ccc(C(=O)CCl)cc1
InChI:
InChI=1S/C9H10ClNO3S/c1-15(13,14)11-8-4-2-7(3-5-8)9(12)6-10/h2-5,11H,6H2,1H3
Key Properties
Melting Point
197.5-199.0 °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
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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 | 247.70 g/mol | CAS Common Chemistry |
| 247.703 g/mol | RDKit | |
| 247.00699186 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)NS(=O)(=O)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO3S/c1-15(13,14)11-8-4-2-7(3-5-8)9(12)6-10/h2-5,11H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRQKKEYKSSAVTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197.5-199.0 °C | CAS Common Chemistry |
| Name | N-[4-(2-Chloroacetyl)phenyl]methanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.24 Ų | RDKit |
| LogP | 1.4795999999999998 | RDKit |
| Molar Refractivity | 59.959000000000024 | RDKit |
