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

概要

structure given in first source

名称と識別子

優先名称: 1-Chloro-4-(methylsulfonyl)benzene
IUPAC: 1-chloro-4-methylsulfonylbenzene
現地名: 4-クロロフェニルメチルスルホン
英語名: 4-Methylsulfuryl chlorobenzene
分子式: C7H7ClO2S
分子量: 190.65

名称と別名

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

名称をさらに表示

4-クロロフェニルメチルスルホン1-クロロ-4-(メチルスルホニル)ベンゼンメチル(4-クロロフェニル)スルホン4-(メチルスルホニル)フェニルクロリド4-クロロフェニル(メチル)スルホン4-クロロ-1-(メチルスルホニル)ベンゼン(4-クロロフェニル)(メチル)スルホンp-クロロフェニル(メチル)スルホン1-(メチルスルホニル)-4-クロロベンゼンメチル4-クロロフェニルスルホン４クロロフェニルメチルスルホン4-クロロフェニルメチルスルホンP-クロロフェニルメチルスルホン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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.1
極性表面積: 42.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 209

実験および物理化学的性質

SpringerMaterials PropertiesDiamagnetic susceptibility

Pesticides · 2 件

Pesticide -> EPA IRIS

Pesticide degradation product

LogP1.06

物理化学的性質

融点: 95 · 95-98 °C (lit.)
沸点: 60 °C · 60 °C / 30mmHg
比重(密度): 1.3264 · 1.3264 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
色: オフホワイト
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 データベース: 98 · 98-57-7(CAS DataBase Reference)
EPAの化学物質情報: p-Chlorophenyl methyl sulfone (98-57-7)

化学的性質

化学的特性off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

毒性情報

EPA IRIS Informationp-Chlorophenyl methyl sulfone

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

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

安全データ

wgk: 3
tsca: TSCA listed
rtecs: WR5730000
hs_code: 29309090
risk_code: 22-38
化審法: (3)-3469
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-28-36/37/39-24/25
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

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

応用分野 · 3 件

用途有機合成試薬。

使用4-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.

一般的な説明4-Chlorophenyl methyl sulfone (CPMSO2) is a sulfone analog of 4-chlorophenyl methyl sulfide. It is used as an intermediate for preparing sulfur-containing xenobiotics.