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Molecule
N-[4-(2-Chloroacetyl)Phenyl]Methanesulfonamide
CAS: 64488-52-4 · C9H10ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64488-52-4
- Molecular Formula
- C9H10ClNO3S
- Molecular Mass
- 247.70 g/mol
Identifiers
CAS Registry Number
64488-52-4
SMILES
CS(=O)(=O)Nc1ccc(C(=O)CCl)cc1
InChI Key
DRQKKEYKSSAVTO-UHFFFAOYSA-N
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
Names and Synonyms
- N-[4-(2-Chloroacetyl)Phenyl]Methanesulfonamide Synonym
- Methanesulfonamide, N-[4-(2-chloroacetyl)phenyl]- Synonym
- Methanesulfonamide, N-[4-(chloroacetyl)phenyl]- Synonym
- N-[4-(2-Chloroacetyl)phenyl]methanesulfonamide Synonym
- 4′-(Chloroacetyl)methanesulfonanilide Synonym
- 2-Chloro-4′-methanesulfonamidoacetophenone Synonym
- 4-(Chloroacetyl)methanesulfonanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.70 g/mol | CAS Common Chemistry |
| 247.703 g/mol | RDKit | |
| 247.693 g/mol | chempirical lib | |
| 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 |
| 1.4796 | RDKit | |
| Molar Refractivity | 59.959000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 247.00699186 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 247.70 g/mol. Edit any field — others recompute live.
