4-chloro-1-(2,4-dichlorophenoxy)-2-methoxybenzene

• ChemBase ID: 156896
• Molecular Formular: C13H9Cl3O2
• Molecular Mass: 303.56836
• Monoisotopic Mass: 301.96681257
• SMILES: COc1cc(ccc1Oc1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: COc1cc(Cl)ccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3
• InChIKey: NLYDHBBTVWMLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2,4-dichlorophenoxy)-2-methoxybenzene
• IUPAC Traditional name: 4-chloro-1-(2,4-dichlorophenoxy)-2-methoxybenzene
• Synonyms: 2,4,4′-Trichloro-2′-methoxydiphenyl ether; 5-Chloro-2-(2,4-dichlorophenoxy)anisole; Methyl triclosan; Triclosan-methyl; Methyl Ether Triclosan; Triclosan Methyl Ether; 2,4,4′-三氯-2′-甲氧基二苯醚; 5-氯-2-(2,4-二氯苯氧基)苯甲醚; 甲基三氯生; 三氯生甲基

Database IDs

• CAS Number: 4640-01-1
• MDL Number: MFCD04039700
• PubChem SID: 162251033; 24861046
• PubChem CID: 627458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.127996
• LogD (pH = 7.4): 5.127996
• Log P: 5.127996
• Molar Refractivity: 73.1764 cm^3
• Polarizability: 28.851883 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Waxy Solid

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C13H9Cl3O2

DETAILS

Toronto Research Chemicals - T774275

A bactericide detected in rivers and lakes. The current lot contains 8.7% d2, 0.2% d1 and 0.002% d0.

REFERENCES

• Lindstrom, A., et al.: Environ. Sci. Technol., 36, 2322 (2002)