CAS 670-98-4 Methyl benzenesulfinate (HCID 2759784)

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Basic information

CAS: 670-98-4
Standard SMILES: COS(=O)c1ccccc1
InChIKey: PSNSVDSRLUYDKF-UHFFFAOYSA-N
Molecular formula: C7H8O2S
Average molar mass: 156.2 g/mol
Monoisotopic mass: 156.0245005

Names & identifiers

Preferred name: Methyl benzenesulfinate
IUPAC: methyl benzenesulfinate
English name: Methyl benzenesulfinate
Molecular formula: C7H8O2S
Molecular weight: 156.2

Names & synonyms

Methyl benzenesulfinate670-98-4DTXSID00985823RefChem:817637DTXCID801413014675-466-7methyl phenylsulfinatemethylbenZENESULFINATEbenzenesulfinic acid methyl esterMFCD00674051Benzenesulfinic acid, methyl estermethyl benzene sulfinate

Show more names

MethylebenzenesulfinateMethyl benzenesulphinateMethyl benzenesulfinate 98%Benzenesulfinicacidmethylester

MEOS(O)PHAKOS006221859SY050665M2971methoxy(phenylsulfinyl)A835630Methyl benzenesulfinate, 98%SCHEMBL950283

Database identifiers

CAS: 670-98-4
PubChem CID: 2759784
DTXSID: DTXSID00985823
EC Number: 675-466-7
Nikkaji: J675.376K

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 119

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 79 · 79-83 °C/0.3 mmHg (lit.)
Density: 1.194 g/mL · 1.194 g/mL at 25 °C (lit.)
refractive index: 1.546 · 1.546
Flash point: 91 °C · 91°C
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
color: Colorless to pale yellow
λmax: 242 nm · 242nm(CCl4)(lit.)
InChI: 1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: PSNSVDSRLUYDKF-UHFFFAOYSA-N
SMILES: COS(=O)c1ccccc1
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (25%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (25%)

Safety data

wgk: 3
hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesMethyl Benzenesulfinate is a reagent used in the synthesis of sulfinyl compounds.

UsesMethyl benzenesulfinate may be employed for the synthesis of symmetrical disulfides.

General DescriptionMethyl benzenesulfinate is an ester of aromatic sulfinic acid. It reacts smoothly with thionyl chloride at room temperature to afford sulfinyl chloride and methyl chlorosulfonate.