CAS 98-57-7 1-Chloro-4-(methylsulfonyl)benzene (HCID 7395)

Overview

structure given in first source

Names & identifiers

Preferred name: 1-Chloro-4-(methylsulfonyl)benzene
IUPAC: 1-chloro-4-methylsulfonylbenzene
English name: 4-Methylsulfuryl chlorobenzene
Molecular formula: C7H7ClO2S
Molecular weight: 190.65

Names & synonyms

4-Chlorophenyl methyl sulfone98-57-71-CHLORO-4-(METHYLSULFONYL)BENZENEMethyl 4-chlorophenyl sulfoneMethyl p-chlorophenyl sulfoneSulfone, p-chlorophenyl methylBSP7WNI0XXDTXSID3023974NSC-74456DTXCID803974CPMSO2RefChem:522034

Show more names

TIMTEC-BB SBB0063264-Methylsulfuryl chlp-chloromethyl sulfone4-chloro methyl sulfoneparamethylchlorobenzene4-Chloropheny Methy Sulfonemethyl4-chlorophenylsulfonemethylp-chlorophenylsulfonesulfone,p-chlorophenylmethyl

para-chlorophenyl methyl sulfone202-682-7p-Chlorophenyl methyl sulfoneBenzene, 1-chloro-4-(methylsulfonyl)-MFCD000250671-chloro-4-methylsulfonylbenzene1-chloro-4-methanesulfonylbenzene4-Chlorophenylmethyl sulfone

Database identifiers

CAS: 98-57-7
PubChem CID: 7395
DTXSID: DTXSID3023974
ChEMBL: CHEMBL1863623
UNII: BSP7WNI0XX
EC Number: 202-682-7
Nikkaji: J38.917J

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 209

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Pesticides · 2 items

Pesticide -> EPA IRIS

Pesticide degradation product

LogP1.06

Physicochemical properties

Melting point: 95 · 95-98 °C (lit.)
Boiling point: 60 °C · 60 °C / 30mmHg
Density: 1.3264 · 1.3264 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: Off-white
BRN: 638281 · 638281
InChI: 1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey: LMCOQDVJBWVNNI-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccc(Cl)cc1
CAS DataBase Reference: 98 · 98-57-7(CAS DataBase Reference)
FDA UNII: 7 WNI0XX · BSP7WNI0XX
EPA Substance Registry System: p-Chlorophenyl methyl sulfone (98-57-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302-H315
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P301+P312+P330-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-38
Safety Statements: 26 · 26-28-36/37/39-24/25
WGK Germany: 3 · 3
RTECS: 5730000 · WR5730000
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Irrit. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26378

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

EPA IRIS Informationp-Chlorophenyl methyl sulfone

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3 items

4-Chlorobenzylmethyl sulfone

Pesticide degradation product

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: WR5730000
hs_code: 29309090
risk_code: 22-38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-28-36/37/39-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H335-H302-H315
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P301+P312+P330-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-chloro-4-(methylsulfonyl)-: INACTIVE

Applications · 2 items

Uses4-Chlorophenyl methyl sulfone may be used in the preparation of 4-(methylsulfonyl)aniline by reacting with ammonia. It may also be used as a standard during the quantification of 4-chlorophenyl methyl sulphide by HPLC in rat liver microsomes.

General Description4-Chlorophenyl methyl sulfone (CPMSO2) is a sulfone analog of 4-chlorophenyl methyl sulfide. It is used as an intermediate for preparing sulfur-containing xenobiotics.