2,3,6-trichlorophenol

• ChemBase ID: 156803
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: c1cc(c(c(c1Cl)O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1Cl)O)Cl
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• InChIKey: XGCHAIDDPMFRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trichlorophenol
• IUPAC Traditional name: 2,3,6-trichlorophenol
• Synonyms: 2,3,6-Trichlorophenol; 2,3,6-三氯苯酚

Database IDs

• CAS Number: 933-75-5
• EC Number: 213-271-7
• MDL Number: MFCD00002165
• Beilstein Number: 1867596
• PubChem SID: 24867782; 162250940; 24889472; 24862752
• PubChem CID: 13618

CALCULATED PROPERTIES

• Acid pKa: 5.861487
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.32655
• LogD (pH = 7.4): 2.042242
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.759848 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 53-55 °C; 53-55 °C(lit.)
• Flash Point: 174.2 °F; 79 °C

Safety Information

• RTECS: SN1300000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/38
• Safety Statements: 26-28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 100 mg
• Linear Formula: Cl3C6H2OH

DETAILS

Sigma Aldrich - 36745

Legal Information
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