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

HCID 147017CAS 26542-23-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1sc(Cl)c(Cl)c1=O
InChIKey: CVZDIUZSWUDGOP-UHFFFAOYSA-N
分子式: C4H3Cl2NOS
平均分子量: 184.04 g/mol
単同位体質量: 182.93124008

概要

fraction of Kalthon CG; can cause contact dermatitis

名称と識別子

優先名称: 4,5-Dichloro-2-methyl-4-isothiazolin-3-one
IUPAC: 4,5-dichloro-2-methyl-1,2-thiazol-3-one
英語名: 4,5-Dichloro-2-methyl-3(2H)-isothiazolone
分子式: C4H3Cl2NOS
分子量: 184.04

名称と別名

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

名称をさらに表示

4,5-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 45.6 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: 0
重原子数: 9
形式電荷: 0
複雑度: 191

物理化学的性質

融点: 116 °C · 116 °C
沸点: 199.1 · 199.1±50.0 °C(Predicted)
比重(密度): 1.66 · 1.66±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): -6.08 · -6.08±0.60(Predicted)
色: ホワイトからオフホワイト

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

ridadr: 2922
hazard_class: 8
packing_group: III

化学と産業

応用分野

使用4,5-Dichloro-2-methylisothiazol-3-one is an methylisothiazolinone derivative and a potential antimicrobial agent for the inhibition of PCAF activity.