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Tribromomethyl Phenyl Sulfone
CAS: 17025-47-7 | C7H5Br3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17025-47-7
Molecular Formula:
C7H5Br3O2S
Molecular Mass:
392.89 g/mol
Names and Synonyms:
Tribromomethyl Phenyl Sulfone
Benzene, [(tribromomethyl)sulfonyl]-
Sulfone, phenyl tribromomethyl
[(Tribromomethyl)sulfonyl]benzene
Tribromomethyl phenyl sulfone
Phenyl tribromomethyl sulfone
α,α,α-Tribromomethyl phenyl sulfone
BMPS
BMPS (sulfone)
TPS
Identifiers:
SMILES:
O=S(=O)(c1ccccc1)C(Br)(Br)Br
InChI:
InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
Key Properties
Melting Point
147 °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 | 392.89 g/mol | CAS Common Chemistry |
| 392.89399999999995 g/mol | RDKit | |
| 389.7560367000001 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DWWMSEANWMWMCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Tribromomethyl phenyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.2563000000000013 | RDKit |
| Molar Refractivity | 63.139800000000015 | RDKit |
