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Molecule
4-Bromophenyl Methyl Sulfone
CAS: 3466-32-8 · C7H7BrO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3466-32-8
- Molecular Formula
- C7H7BrO2S
- Molecular Mass
- 235.10 g/mol
Identifiers
CAS Registry Number
3466-32-8
SMILES
CS(=O)(=O)c1ccc(Br)cc1
InChI Key
FJLFSYRGFJDJMQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 4-Bromophenyl Methyl Sulfone Synonym
- Benzene, 1-bromo-4-(methylsulfonyl)- Synonym
- Sulfone, p-bromophenyl methyl Synonym
- 1-Bromo-4-(methylsulfonyl)benzene Synonym
- p-Bromophenyl methyl sulfone Synonym
- Methyl 4-bromophenyl sulfone Synonym
- 4-Bromophenyl methyl sulfone Synonym
- p-Bromo(methylsulfonyl)benzene Synonym
- Methyl p-bromophenyl sulfone Synonym
- [(4-Bromophenyl)sulfonyl]methane Synonym
- (4-Bromophenylsulfonyl)methane Synonym
- 4-(Methanesulfonyl)bromobenzene Synonym
- NSC 174742 Synonym
- 4-Bromo-1-(methylsulfonyl)benzene Synonym
- 1-Bromo-4-(methanesulfonyl)benzene Synonym
- 4-(Methylsulfonyl)bromobenzene Synonym
- 4-Methylsulfonylphenyl bromide Synonym
- 1-Bromo-4-mesylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.10 g/mol | CAS Common Chemistry |
| 235.102 g/mol | RDKit | |
| 235.095 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(Br)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJLFSYRGFJDJMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102.5-103.0 °C | CAS Common Chemistry |
| Name | 4-Bromophenyl methyl sulfone | 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 | 1.8526000000000002 | RDKit |
| 1.8526 | RDKit | |
| Molar Refractivity | 47.25180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 233.935012564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 235.10 g/mol. Edit any field — others recompute live.
