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

HCID 147017CAS 26542-23-4

Substructure search Find similar structures

Basic information

Standard SMILES: Cn1sc(Cl)c(Cl)c1=O
InChIKey: CVZDIUZSWUDGOP-UHFFFAOYSA-N
Molecular formula: C4H3Cl2NOS
Average molar mass: 184.04 g/mol
Monoisotopic mass: 182.93124008

Overview

fraction of Kalthon CG; can cause contact dermatitis

Names & identifiers

Preferred name: 4,5-Dichloro-2-methyl-4-isothiazolin-3-one
IUPAC: 4,5-dichloro-2-methyl-1,2-thiazol-3-one
English name: 4,5-Dichloro-2-methyl-3(2H)-isothiazolone
Molecular formula: C4H3Cl2NOS
Molecular weight: 184.04

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 45.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 116 °C · 116 °C
Boiling point: 199.1 · 199.1±50.0 °C(Predicted)
Density: 1.66 · 1.66±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
pka: -6.08 · -6.08±0.60(Predicted)
color: White to Off-White
FDA UNII: 16 E68NA30Z · 16E68NA30Z
RIDADR: 2922 · 2922
HazardClass: 8 · 8
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)

Safety data

ridadr: 2922
hazard_class: 8
packing_group: III

Chemistry & industry

Applications

Uses4,5-Dichloro-2-methylisothiazol-3-one is an methylisothiazolinone derivative and a potential antimicrobial agent for the inhibition of PCAF activity.