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Benzenemethanesulfonyl Chloride
CAS: 1939-99-7 | C7H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1939-99-7
Molecular Formula:
C7H7ClO2S
Molecular Mass:
190.65 g/mol
Names and Synonyms:
Benzenemethanesulfonyl Chloride
Benzenemethanesulfonyl chloride
α-Toluenesulfonyl chloride
Phenylmethanesulfonyl chloride
Benzylsulfonyl chloride
Phenylmethylsulfonyl chloride
NSC 41894
Identifiers:
SMILES:
O=S(=O)(Cl)Cc1ccccc1
InChI:
InChI=1S/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Melting Point
92 °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 |
| 190.65100000000004 g/mol | RDKit | |
| 189.985528144 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OAHKWDDSKCRNFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | Benzenemethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.7552 | RDKit |
| Molar Refractivity | 44.91880000000002 | RDKit |
