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1-Chloro-4-(Methylsulfonyl)Benzene
CAS: 98-57-7 | C7H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-57-7
Molecular Formula:
C7H7ClO2S
Molecular Mass:
190.65 g/mol
Names and Synonyms:
1-Chloro-4-(Methylsulfonyl)Benzene
Benzene, 1-chloro-4-(methylsulfonyl)-
Sulfone, p-chlorophenyl methyl
1-Chloro-4-(methylsulfonyl)benzene
p-Chlorophenyl methyl sulfone
4-Chlorophenyl methyl sulfone
Methyl 4-chlorophenyl sulfone
Methyl p-chlorophenyl sulfone
(4-Chlorophenylsulfonyl)methane
4-(Methylsulfonyl)phenyl chloride
NSC 74456
4-Methylsulfonylbenzene chloride
1-Chloro-4-methanesulfonylbenzene
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
Key Properties
Melting Point
96 °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 | 190.65 g/mol | CAS Common Chemistry |
| 190.651 g/mol | RDKit | |
| 189.985528144 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMCOQDVJBWVNNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(methylsulfonyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.7435 | RDKit |
| Molar Refractivity | 44.56180000000002 | RDKit |
