2,3,5,6-tetrachlorophenol

• ChemBase ID: 158419
• Molecular Formular: C6H2Cl4O
• Molecular Mass: 231.89148
• Monoisotopic Mass: 229.8859754
• SMILES: c1c(c(c(c(c1Cl)Cl)O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1Cl)O)Cl
• InChI: InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
• InChIKey: KEWNKZNZRIAIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrachlorophenol
• IUPAC Traditional name: 2,3,5,6-tetrachlorophenol
• Synonyms: 2,3,5,6-Tetrachlorophenol; 2,3,5,6-Tetrachlorophenol solution; 2,3,5,6-四氯酚; 2,3,5,6-四氯酚 溶液

Database IDs

• CAS Number: 935-95-5
• EC Number: 213-310-8
• MDL Number: MFCD00044671
• Beilstein Number: 2049586
• PubChem SID: 24867780; 24871763; 24862488; 162252555
• PubChem CID: 13636

CALCULATED PROPERTIES

• Acid pKa: 5.2496214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6486604
• LogD (pH = 7.4): 2.2859757
• Log P: 4.0858593
• Molar Refractivity: 47.2581 cm^3
• Polarizability: 18.767334 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SM9450000
• European Hazard Symbols: Toxic (T)
• UN Number: 1230; 2020
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 23/24/25-39/23/24/25; 25-37/38-41
• Safety Statements: 26-39-45; 36/37-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H370; H301-H315-H318-H335
• GHS Precautionary statements: P260-P280-P301 + P310-P311; P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: 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: 2000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 50 mg
• Feature: standard type calibration
• Empirical Formula (Hill Notation): C6H2Cl4O

DETAILS

Sigma Aldrich - 36518

Legal Information
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