2,3,4,5-tetrachlorophenol

• ChemBase ID: 80332
• Molecular Formular: C6H2Cl4O
• Molecular Mass: 231.89148
• Monoisotopic Mass: 229.8859754
• SMILES: Clc1c(c(cc(c1Cl)O)Cl)Cl
• Canonical SMILES: Clc1c(O)cc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H
• InChIKey: RULKYXXCCZZKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrachlorophenol
• IUPAC Traditional name: 2,3,4,5-tetrachlorophenol
• Synonyms: 2,3,4,5-Tetrachlorophenol; 2,3,4,5-Tetrachlorophenol solution; 2,3,4,5-四氯酚 溶液

Database IDs

• CAS Number: 4901-51-3
• MDL Number: MFCD00053449
• Beilstein Number: 2049590
• PubChem SID: 162067452
• PubChem CID: 21013

CALCULATED PROPERTIES

• Acid pKa: 6.331028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0265775
• LogD (pH = 7.4): 3.018926
• Log P: 4.0858593
• Molar Refractivity: 47.2581 cm^3
• Polarizability: 18.774418 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 2000 μg/mL in methanol
• Grade: analytical standard
• Packaging: ampule of 1 mL
• Feature: standard type calibration