2,3,4,6-tetrachlorophenol

• ChemBase ID: 158148
• Molecular Formular: C6H2Cl4O
• Molecular Mass: 231.89148
• Monoisotopic Mass: 229.8859754
• SMILES: c1c(c(c(c(c1Cl)Cl)Cl)O)Cl
• Canonical SMILES: Oc1c(Cl)cc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
• InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,6-tetrachlorophenol
• IUPAC Traditional name: chlorophenols
• Synonyms: 2,3,4,6-Tetrachlorophenol solution; 2,3,4,6-Tetrachlorophenol; 2,3,4,6-Tetrachloro-phenol; 2,3,4,6-Tetrachlorophenate; Dowicide 6; NSC 2428; 2,4,5,6-Tetrachlorophenol (contains 10% pentachlorophenol); 2,3,4,6-四氯酚 溶液; 2,3,4,6-四氯酚

Database IDs

• CAS Number: 58-90-2
• EC Number: 200-402-8; 200-659-6
• MDL Number: MFCD00019979
• Beilstein Number: 779754
• PubChem SID: 24871838; 24869507; 162252284; 24867777
• PubChem CID: 6028

CALCULATED PROPERTIES

• Acid pKa: 5.4906034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7838848
• LogD (pH = 7.4): 2.4001274
• Log P: 4.0858593
• Molar Refractivity: 47.2581 cm^3
• Polarizability: 18.765766 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 62-64°C
• Flash Point: 11 °C; 51.8 °F

Safety Information

• Storage Condition: Refrigerator
• RTECS: SM9275000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1230; 2020
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 25-36/38-50/53
• Safety Statements: 16-36/37-45-61; 26-28.2-37-45-60-61; 26-28-37-45-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H411; H301 + H311-H315-H319-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P273-P280-P301 + P310-P305 + P351 + P338-P312-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 2020 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol; 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 100 mg
• Empirical Formula (Hill Notation): C6H2Cl4O

DETAILS

Sigma Aldrich - 45907

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

Sigma Aldrich - 36539

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

Toronto Research Chemicals - T291380

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

REFERENCES

• Gulcan, H., et al.: Chem. Res. Toxicol., 21, 1503 (2008)
• Toropov, A., et al.: Bioorg. Med. Chem., 16, 5999 (2008)
• Franco, A., et al.: Envir. Toxicol. Chem., 28, 2018 (2008)
• Jensen, S., et al.: J. Agric. Food Chem., 57, 5872 (2008)