(Ethylsulphonyl)benzene

HCID 69032

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Basic information

CAS: 599-70-2
Standard SMILES: CCS(=O)(=O)c1ccccc1
InChIKey: VBQUDDWATQWCPP-UHFFFAOYSA-N
Molecular formula: C8H10O2S
Average molar mass: 170.23 g/mol
Monoisotopic mass: 170.04015056

Overview

Ethyl phenyl sulfone is a sulfonic acid derivative.

Names & identifiers

Preferred name: (Ethylsulphonyl)benzene
IUPAC: ethylsulfonylbenzene
English name: Ethyl phenyl sulfone
Molecular formula: C8H10O2S
Molecular weight: 170.23

Names & synonyms

599-70-2(Ethylsulfonyl)benzeneethyl phenyl sulphone(Ethylsulphonyl)benzeneEINECS 209-972-2RefChem:406474209-972-2Ethyl phenyl sulfoneEthylsulfonylbenzene(ethanesulfonyl)benzeneethylphenyl sulfoneSulfone, ethyl phenyl

Show more names

Ethanesulfonyl-benzeneAlkylphenylsulfonephenylsulfonylethaneEthylPhenylSulfone>(ethylsulphonyl)benzene

Benzene, (ethylsulfonyl)-MFCD00025081CHEMBL162438Phenyl ethyl sulfone72428-03-6ethylsulonylbenzene3blu(Ethylsulfonyl)benzene #

Database identifiers

CAS: 599-70-2、72428-03-6
PubChem CID: 69032
DTXSID: DTXSID00870664
ChEMBL: CHEMBL162438
ChEBI: CHEBI:194780
EC Number: 209-972-2
Nikkaji: J102.340C

Properties

Computed structural properties

XLogP: 0.9
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: 195

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesChemical shift

Physical DescriptionSolid; [Aldrich MSDS]

Physicochemical properties

Melting point: 35 · 35-40 °C (lit.)
Boiling point: 103 °C · 103 °C / 1mmHg
Density: 1.14 · 1.14
refractive index: 1.509 · 1.5090 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: White to light yellow
BRN: 2045095 · 2045095
InChI: 1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey: VBQUDDWATQWCPP-UHFFFAOYSA-N
SMILES: CCS(=O)(=O)c1ccccc1
CAS DataBase Reference: 599 · 599-70-2(CAS DataBase Reference)
NIST Chemistry Reference: Benzene, (ethylsulfonyl)-(599-70-2)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29049090 · 29049090
Storage Class: 11 · 11 - Combustible Solids

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.