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N,N-Bis(2-Chloroethyl)-4-Methylbenzenesulfonamide
CAS: 42137-88-2 | C11H15Cl2NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
42137-88-2
Molecular Formula:
C11H15Cl2NO2S
Molecular Mass:
296.22 g/mol
Names and Synonyms:
N,N-Bis(2-Chloroethyl)-4-Methylbenzenesulfonamide
Benzenesulfonamide, N,N-bis(2-chloroethyl)-4-methyl-
p-Toluenesulfonamide, N,N-bis(2-chloroethyl)-
N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide
N,N-Bis(2-chloroethyl)-p-toluenesulfonamide
NSC 49364
N,N-Bis(2-chloroethyl)-4-methylbenzensulfonamide
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChI:
InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
Key Properties
Melting Point
47 °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 | 296.22 g/mol | CAS Common Chemistry |
| 296.21899999999994 g/mol | RDKit | |
| 295.02005508 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTVBBIMKLOMGSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.4633200000000004 | RDKit |
| Molar Refractivity | 71.37780000000004 | RDKit |
