2,4,6-trichlorophenol

• ChemBase ID: 104731
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: Oc1c(Cl)cc(Cl)cc1Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenol
• IUPAC Traditional name: 2,4,6-trichlorophenol
• Synonyms: 2,4,6-TRICHLOROPHENOL; 2,4,6-Trichlorophenol; 1,3,5-Trichloro-2-hydroxybenzene; 2,4,6-TCP; 2,4,6-Trichlorophenol; BTS 45186; Dowicide 2S; Omal; Phenachlor; NSC 2165; 2,4,6-三氯苯酚

Database IDs

• CAS Number: 88-06-2
• EC Number: 604-018-00-5; 201-795-9
• MDL Number: MFCD00002172
• Beilstein Number: 776729
• Merck Index: 149644
• PubChem SID: 24900294; 24862519; 24899069; 162093336; 24872034
• PubChem CID: 6914
• Chemspider ID: 6648
• Wikipedia Title: 2,4,6-Trichlorophenol

CALCULATED PROPERTIES

• Acid pKa: 5.991392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3615582
• LogD (pH = 7.4): 2.1401427
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.73305 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Low Melting Solid; white to slightly brown; yellow-whitish lumps or powder
• Melting Point: 63-68°C; 64-66 °C(lit.); 65-68 °C; 67-69°C; 69 °C
• Boiling Point: 245-246°C; 246 °C at 28 torr; 246 °C(lit.)
• Flash Point: 99°C(210°F)
• Density: 1.675; 1.675 g/cm^3
• Vapor Pressure: 1 mmHg ( 76.5 °C)

Safety Information

• Storage Condition: Refrigerator
• RTECS: SN1575000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2020; UN2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/38-40-50/53; R22, R36, R38, R40, R50, R53
• Safety Statements: 36/37-60-61; S2, S36, S37, S60, S61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H351-H410; H351-H400-H410-H302-H315-H319
• GHS Precautionary statements: P273-P281-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 5000 mg; pkg of 1 g
• Linear Formula: Cl3C6H2OH

DETAILS

MP Biomedicals - 02156985

Purity: 98%

Sigma Aldrich - T55301

Packaging
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - 91340

Physical form
solidified mass or chunks

Sigma Aldrich - 36543

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T774150

Used as a broad range pesticide against insects, fungi, vegetation and bacteria. It has become a common environmental contaminant and probable human carcinogen.

REFERENCES

• Nunes, C., et al.: J. Env. Biol., 29, 733 (2008)
• Carucci, A., et al.: Water Sci. Technol., 58, 309 (2008)
• Fu, W., et al.: Env., Toxicol., Chem., 28, 1372 (2008)
• Osborne, R., et al.: Biochem., 48, 4231 (2008)
• Campoy, S., et al.: Env. Microbiol., 11, 99