CAS 3112-85-4 Methyl phenyl sulfone (HCID 18369)

Substructure search Find similar structures

Basic information

CAS: 3112-85-4
Standard SMILES: CS(=O)(=O)c1ccccc1
InChIKey: JCDWETOKTFWTHA-UHFFFAOYSA-N
Molecular formula: C7H8O2S
Average molar mass: 156.2 g/mol
Monoisotopic mass: 156.0245005

Names & identifiers

Preferred name: Methyl phenyl sulfone
IUPAC: methylsulfonylbenzene
English name: Methyl phenyl sulfone
Molecular formula: C7H8O2S
Molecular weight: 156.2

Names & synonyms

METHYL PHENYL SULFONE3112-85-4(Methylsulfonyl)benzeneBenzene, (methylsulfonyl)-Phenyl methyl sulfoneSulfone, methyl phenyl(Phenylsulfonyl)methane(Methylsulphonyl)benzeneNSC 41587150B65AI4OEINECS 221-476-8BRN 1906914

Show more names

Ethephon Impurity 7sulfone,methylphenylMETHYL PHENYL SULPHONEMethylPhenylSulfone>Methayl phenol sulfone(methylsulfonyl)-benzen

NSC-415874-06-00-01468 (Beilstein Handbook Reference)DTXSID1075228RefChem:818039DTXCID8038302Benzene, (methylsulfonyl)-(9CI)InChI=1/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1Hmethylsulfonylbenzene

Database identifiers

CAS: 3112-85-4
PubChem CID: 18369
DTXSID: DTXSID1075228
ChEMBL: CHEMBL116841
UNII: 150B65AI4O
EC Number: 221-476-8
Nikkaji: J43.505H

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 182

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 85 · 85-87 °C
Boiling point: 250.45 °C · 250.45°C (rough estimate)
Density: 1.2474 · 1.2474 (rough estimate)
refractive index: 1.5248 · 1.5248 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: sol ethanol, benzene.
form: Crystals
color: White
Water Solubility: insoluble
BRN: 1906914 · 1906914
InChI: 1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: JCDWETOKTFWTHA-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccccc1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: WR6800000
hs_code: 29309090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312a-P330-P501a

Chemistry & industry

Applications

DescriptionMethyl phenyl sulfone is usually used in the lithiated form and reacts with a variety of electrophiles.

UsesMethyl phenyl sulfone, a versatile building block for the construction of chemicals with diverse functionalities

Preparation methods · 1 item

PreparationMethyl phenyl sulfone is prepared by the reaction of Sodium Benzenesulfinate with Dimethyl Sulfate; by oxidation of methyl phenyl sulfide with 30% Hydrogen Peroxide in acetic acid; or by the reaction of polymer-supported benzenesulfinate anion with Iodomethane in refluxing benzene.