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Propargyl Benzenesulfonate
CAS: 6165-75-9 | C9H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6165-75-9
Molecular Formula:
C9H8O3S
Molecular Mass:
196.23 g/mol
Names and Synonyms:
Propargyl Benzenesulfonate
2-Propyn-1-ol, 1-benzenesulfonate
2-Propyn-1-ol, benzenesulfonate
2-Propynyl benzenesulfonate
Propargyl phenylsulfonate
Propargyl benzenesulfonate
Propargyl besylate
2-Propyn-1-yl benzenesulfonate
Identifiers:
SMILES:
C#CCOS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
Key Properties
Boiling Point
142-144 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
178 °C
CAS Common Chemistry
Density
1.24 g/cm³
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 | 196.23 g/mol | CAS Common Chemistry |
| 196.227 g/mol | RDKit | |
| 196.019415116 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2381 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142-144 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC#C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RAGBYXLIHQFIPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Propargyl benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.0251000000000001 | RDKit |
| Molar Refractivity | 48.412800000000026 | RDKit |
