1-Bromo-4-(methylsulphonyl)benzene
Basic information
- CAS
3466-32-8- Standard SMILES
CS(=O)(=O)c1ccc(Br)cc1- InChIKey
FJLFSYRGFJDJMQ-UHFFFAOYSA-N- Molecular formula
- C7H7BrO2S
- Average molar mass
- 235.1 g/mol
- Monoisotopic mass
- 233.93501256
Names & identifiers
- Preferred name
- 1-Bromo-4-(methylsulphonyl)benzene
- IUPAC
- 1-bromo-4-methylsulfonylbenzene
- English name
- 4-Bromophenyl methyl sulfone
- Molecular formula
- C7H7BrO2S
- Molecular weight
- 235.1
Names & synonyms
4-Bromophenyl methyl sulfone3466-32-8Benzene, 1-bromo-4-(methylsulfonyl)-Methyl 4-bromophenyl sulfonep-Bromophenyl methyl sulfoneSulfone, p-bromophenyl methyl1-Bromo-4-(methylsulphonyl)benzeneNSC 174742EINECS 222-421-0DTXSID20188218RefChem:430602DTXCID50110709
Show more names
4-BromophenylTIMTEC-BB SBB0062944-Bromo phenyl methyl4-BROMOPHENYL METHYL SULFONMethyl 4-Bromophenylsulfone4-Bromophenyl methylesulfoneP-METHYL BENZENESULFOBROMIDEphenylmethanesulfonyl bromide
Benzene, 1-bromo-4-(methylsulfonyl)-(9CI)222-421-0Sulfone, p-bromophenyl methyl (8CI)1-Bromo-4-(methylsulfonyl)benzene1-bromo-4-methylsulfonylbenzene1-bromo-4-methanesulfonylbenzeneMFCD000250654-bromophenyl methyl sulphone
Database identifiers
- CAS
3466-32-8- PubChem CID
- 77014
- DTXSID
DTXSID20188218- EC Number
- 222-421-0
- Nikkaji
- J145.971F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 103 · 103-107 °C (lit.)
- Boiling point
- 348.6 · 348.6±34.0 °C(Predicted)
- Density
- 1.595 · 1.595±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- solubility
- soluble in Methanol
- form
- Crystals or Crystalline Powder
- color
- White
- BRN
- 2045675 · 2045675
- InChI
- InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
- InChIKey
- FJLFSYRGFJDJMQ-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(S(C)(=O)=O)C=C1
- CAS DataBase Reference
- 3466 · 3466-32-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29309090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-36/37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Bromophenyl methyl sulfone may be used to synthesize:biaryl methyl sulfones5-[[-4-(methylsulfonyl)phenyl]thio]thiophene-2-sulfonamide1-[4-(methylsulfonyl)phenyl]-1H-pyrazole (Hmsppz)DuP 697 via reaction with (5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)trimethylsilane4-Bromophenyl methyl sulfone (1-bromo-4-(methylsulfonyl)benzene) can undergo coupling reaction with benzene sulfonamide in the presence of copper(I)iodide to form the corresponding N-aryl sulfonamide.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
93 records
Compound notes
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