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2-Chloro-4-(Methylsulfonyl)Benzenamine
CAS: 13244-35-4 | C7H8ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13244-35-4
Molecular Formula:
C7H8ClNO2S
Molecular Mass:
205.67 g/mol
Names and Synonyms:
2-Chloro-4-(Methylsulfonyl)Benzenamine
Benzenamine, 2-chloro-4-(methylsulfonyl)-
Aniline, 2-chloro-4-(methylsulfonyl)-
2-Chloro-4-(methylsulfonyl)benzenamine
3-Chloro-4-aminophenylmethylsulfone
4-Amino-3-chlorophenyl methyl sulfone
2-Chloro-4-(methylsulfonyl)aniline
2-Chloro-4-methanesulfonylaniline
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(N)c(Cl)c1
InChI:
InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
Key Properties
Melting Point
195-196 °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 | 205.67 g/mol | CAS Common Chemistry |
| 205.666 g/mol | RDKit | |
| 204.996427176 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(N)C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLMRGLCBIFWPGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-(methylsulfonyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.16 Ų | RDKit |
| LogP | 1.3257 | RDKit |
| Molar Refractivity | 48.97420000000002 | RDKit |
