CAS 7205-98-3 ((Chloromethyl)sulphonyl)benzene (HCID 81625)

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Basic information

CAS: 7205-98-3
Standard SMILES: O=S(=O)(CCl)c1ccccc1
InChIKey: NXAIQSVCXQZNRY-UHFFFAOYSA-N
Molecular formula: C7H7ClO2S
Average molar mass: 190.65 g/mol
Monoisotopic mass: 189.98552814

Names & identifiers

Preferred name: ((Chloromethyl)sulphonyl)benzene
IUPAC: chloromethylsulfonylbenzene
English name: CHLOROMETHYL PHENYL SULFONE
Molecular formula: C7H7ClO2S
Molecular weight: 190.65

Names & synonyms

7205-98-3((Chloromethyl)sulfonyl)benzenePhenyl chloromethyl sulfone((Chloromethyl)sulphonyl)benzeneBenzene, [(chloromethyl)sulfonyl]-Benzene, ((chloromethyl)sulfonyl)-EINECS 230-581-8QB5SR7NM49NSC-41586DTXSID002223861-CHLOROMETHYLSULFONYLBENZENENSC 41586

Show more names

CHLOROMETHYL PHENYL2-ChloroMethylphenylsulfonechloromethyl phenyl sulphone(Phenylsulfonyl)chloromethanePhenylsulfonylmethyl chloride

AI3-09778[(chloromethyl)sulfonyl]benzene[(CHLOROMETHYL)SULPHONYL]BENZENERefChem:390366DTXCID00144877230-581-8Chloromethyl phenyl sulfonechloromethylsulfonylbenzene

Database identifiers

CAS: 7205-98-3
PubChem CID: 81625
DTXSID: DTXSID00222386
UNII: QB5SR7NM49
EC Number: 230-581-8
Nikkaji: J129.166A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 199

Experimental & physicochemical properties

LogP1.24

Physicochemical properties

Melting point: 51 · 51-53 °C (lit.)
Boiling point: 130 °C · 130 °C / 1mmHg
Density: 1.336 · 1.336±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
BRN: 2046644 · 2046644
InChI: 1S/C7H7ClO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: NXAIQSVCXQZNRY-UHFFFAOYSA-N
SMILES: ClCS(=O)(=O)c1ccccc1
CAS DataBase Reference: 7205 · 7205-98-3(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 41 reports by companies from 4 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

F: 21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29049095
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesChloromethyl Phenyl Sulfone is used to synthesis of α,β-epoxy sulfones and aziridines; reacts with electrophilic arenes, heterocyclic arenes, and alkenes; source of the α-phenylsulfonylmethyl radical.

Preparation methods

PreparationPreparative Methods of Chloromethyl Phenyl Sulfone: several methods are available. The most convenient is the reaction of Sodium Benzenesulfinate dihydrate with bromochloromethane in dimethyl sulfoxide.