4,5-디클로로-2-메틸-3(2H)-이소티아졸론

4,5-Dichloro-2-methyl-4-isothiazolin-3-one

HCID 147017CAS 26542-23-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1sc(Cl)c(Cl)c1=O
InChIKey: CVZDIUZSWUDGOP-UHFFFAOYSA-N
분자식: C4H3Cl2NOS
평균 분자량: 184.04 g/mol
단동위원소 질량: 182.93124008

개요

fraction of Kalthon CG; can cause contact dermatitis

이름 및 식별자

우선 이름: 4,5-Dichloro-2-methyl-4-isothiazolin-3-one
IUPAC: 4,5-dichloro-2-methyl-1,2-thiazol-3-one
현지명: 4,5-디클로로-2-메틸-3(2H)-이소티아졸론
영어명: 4,5-Dichloro-2-methyl-3(2H)-isothiazolone
분자식: C4H3Cl2NOS
분자량: 184.04

이름 및 동의어

26542-23-44,5-Dichloro-2-methyl-4-isothiazolin-3-one3(2H)-Isothiazolone, 4,5-dichloro-2-methyl-16E68NA30ZDTXSID50181116RefChem:96452DTXCID60103607998-506-84,5-Dichloro-2-methylisothiazol-3-one4,5-dichloro-2-methyl-1,2-thiazol-3-one4,5-Dichloro-2-methyl-3(2H)-isothiazolone4,5-Dichloro-2-methylisothiazol-3(2H)-one

이름 더 보기

4,5-디클로로-2-메틸-3(2H)-이소티아졸론4,5-DICHLORO-2-METHYLISOTHIAZOLINONE

MethyldichloroisothiazolinoneUNII-16E68NA30Z45243-K-DGstarbld0006615SCHEMBL7224414,5-Dichloro-2-methyl-2,3-dihydro-1,2-thiazol-3-oneMFCD041127784,5-dichloro-2-methyl-3-isothiazolone

데이터베이스 식별자

CAS: 26542-23-4
PubChem CID: 147017
DTXSID: DTXSID50181116
UNII: 16E68NA30Z
EC Number: 998-506-8
Nikkaji: J612.457G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 45.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 116 °C · 116 °C
끓는 점: 199.1 · 199.1±50.0 °C(Predicted)
밀도: 1.66 · 1.66±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -6.08 · -6.08±0.60(Predicted)
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 3(2H)-Isothiazolone, 4,5-dichloro-2-methyl-

Other Safety InformationIMAP assessments - 3(2H)-Isothiazolone, 4,5-dichloro-2-methyl-: Human health tier I assessment

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

ridadr: 2922
포장분류: III
위험 등급: 8

화학 및 산업

응용 분야

용도4,5-Dichloro-2-methylisothiazol-3-one is an methylisothiazolinone derivative and a potential antimicrobial agent for the inhibition of PCAF activity.