5-chloro-2-(2,4-dichlorophenoxy)phenol

• ChemBase ID: 6212
• Molecular Formular: C12H7Cl3O2
• Molecular Mass: 289.54178
• Monoisotopic Mass: 287.9511625
• SMILES: c1c(ccc(c1O)Oc1c(cc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
• InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,4-dichlorophenoxy)phenol
• IUPAC Traditional name: triclosan
• Synonyms: TRICLOSAN; 5-Chloro-2-(2,4-dichlorophenoxy)phenol; 5-Chloro-2-(2,4-dichlorophenoxy)phenol; Triclosan; Irgasan; 5-Chloro-2-(2,4-dichlorophenoxy)phenol; 2,4,4'-trichloro-2'-hydroxydiphenyl ether; 5-chloro-(2,4-dichlorophenoxy)phenor; trichloro-2'-hydroxydiphenyl ether; CH-3565, Lexol 300, Irgasan DP 300; 5-氯-2-(2,4-二氯苯氧基)苯酚

Database IDs

• CAS Number: 3380-34-5
• EC Number: 222-182-2
• MDL Number: MFCD00800992
• Beilstein Number: 2057142
• Merck Index: 149657
• PubChem SID: 24874395; 24886448; 99445075; 160969637
• PubChem CID: 5564
• CHEBI ID: 164200
• ATC CODE: D09AA06; D08AE04
• CHEMBL: 849
• Chemspider ID: 5363
• DrugBank ID: DB08604
• KEGG ID: D06226
• Unique Ingredient Identifier: 4NM5039Y5X
• Wikipedia Title: Triclosan

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6806374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.979267
• LogD (pH = 7.4): 4.800789
• Log P: 4.982102
• Molar Refractivity: 68.6941 cm^3
• Polarizability: 26.955938 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.53
• LOG S: -4.68
• Solubility (Water): 6.05e-03 g/l

PROPERTIES

Physical Property

• Apperance: white powdered solid
• Melting Point: 55-57 °C; 56-58 °C; 56-59°C; 56-60 °C(lit.)
• Boiling Point: 120°C
• Flash Point: 162.2°C
• Density: 1.49g/cm3

Safety Information

• Storage Warning: IRRITANT
• RTECS: KO1100000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/38-50/53
• Safety Statements: 26-39-46-60-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H410; H400-H410-H315-H319
• GHS Precautionary statements: P273-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 97%; 98%; 99%
• Suitability: suitable for 1694 per US EPA
• Ignition Residue: ≤0.1%
• Linear Formula: ClC6H3(OC6H3Cl2)OH
• Empirical Formula (Hill Notation): C12H7Cl3O2

DETAILS

DrugBank - DB08604

Drug information: experimental

Sigma Aldrich - 72779

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
A component of cefsulodin-irgasan-novobiocin selection medium for Yersinia, a human pathogen that may contaminate animal-source food products. Because of its low antigenicity, irgasan is also a component of many antibacterial consumer products.
Biochem/physiol Actions
Irgasan is a broad spectrum antimicrobial agent. It is an inhibitor of the enoyl-ACP (acyl-carrier protein) reductase component of type II fatty acid synthase (FAS-II) in bacteria and Plasmodium. It also inhibits mammalian fatty acid synthase (FASN), and may have anticarcinogenic activity.
Packaging
5, 25 g in poly bottle