1-클로로-4-(메틸설포닐)벤젠

1-Chloro-4-(methylsulfonyl)benzene

HCID 7395

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 98-57-7
표준 SMILES: CS(=O)(=O)c1ccc(Cl)cc1
InChIKey: LMCOQDVJBWVNNI-UHFFFAOYSA-N
분자식: C7H7ClO2S
평균 분자량: 190.65 g/mol
단동위원소 질량: 189.98552814

개요

structure given in first source

이름 및 식별자

우선 이름: 1-Chloro-4-(methylsulfonyl)benzene
IUPAC: 1-chloro-4-methylsulfonylbenzene
현지명: 1-클로로-4-(메틸설포닐)벤젠
영어명: 4-Methylsulfuryl chlorobenzene
분자식: C7H7ClO2S
분자량: 190.65

이름 및 동의어

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

이름 더 보기

1-클로로-4-(메틸설포닐)벤젠4-메틸술루릴클로로벤젠TIMTEC-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 42.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 209

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

Pesticides · 2건

Pesticide -> EPA IRIS

Pesticide degradation product

LogP1.06

물리화학적 성질

녹는점: 95 · 95-98 °C (lit.)
끓는 점: 60 °C · 60 °C / 30mmHg
밀도: 1.3264 · 1.3264 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
색상: 회백색
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
EPA: p-Chlorophenyl methyl sulfone (98-57-7)

화학적 성질

off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

독성 정보

EPA IRIS Informationp-Chlorophenyl methyl sulfone

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

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: WR5730000
HS 번호: 29309090
risk_code: 22-38
hazard_code: Xn,Xi
safety_code: 26-28-36/37/39-24/25
기존화학 물질: KE-05772
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

용도4-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.

일반 설명4-Chlorophenyl methyl sulfone (CPMSO2) is a sulfone analog of 4-chlorophenyl methyl sulfide. It is used as an intermediate for preparing sulfur-containing xenobiotics.