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(2-Propen-1-Ylsulfonyl)Benzene
CAS: 16212-05-8 | C9H10O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
16212-05-8
Molecular Formula:
C9H10O2S
Molecular Mass:
182.24 g/mol
Names and Synonyms:
(2-Propen-1-Ylsulfonyl)Benzene
Benzene, (2-propen-1-ylsulfonyl)-
Sulfone, allyl phenyl
Benzene, (2-propenylsulfonyl)-
(2-Propen-1-ylsulfonyl)benzene
Phenyl allyl sulfone
Allyl phenyl sulfone
(2-Propenylsulfonyl)benzene
NSC 221230
Phenyl 2-propenyl sulfone
(Allylsulfonyl)benzene
(Prop-2-ene-1-sulfonyl)benzene
Identifiers:
SMILES:
C=CCS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2
Key Properties
Boiling Point
110-113 °C @ Press: 0.5 Torr
CAS Common Chemistry
Density
1.18 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 | 182.24 g/mol | CAS Common Chemistry |
| 182.244 g/mol | RDKit | |
| 182.04015056 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1844 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 110-113 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KYPIULIVYSQNNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Propen-1-ylsulfonyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6463 | RDKit |
| Molar Refractivity | 48.69180000000003 | RDKit |
