2,3,4-trichlorophenol

• ChemBase ID: 149998
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: c1cc(c(c(c1O)Cl)Cl)Cl
• Canonical SMILES: Oc1ccc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H
• InChIKey: HSQFVBWFPBKHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trichlorophenol
• IUPAC Traditional name: 2,3,4-trichlorophenol
• Synonyms: 2,3,4-Trichlorophenol; 2,3,4-三氯苯酚

Database IDs

• CAS Number: 15950-66-0
• EC Number: 240-083-2
• MDL Number: MFCD00002161
• Beilstein Number: 1945113
• PubChem SID: 24860202; 162244160; 24849346
• PubChem CID: 27582

CALCULATED PROPERTIES

• Acid pKa: 6.945576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.466634
• LogD (pH = 7.4): 2.9056396
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.766472 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C; 75-79 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Purity: 99%
• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Impurities: ≤0.5% water (Karl Fischer)
• Linear Formula: Cl3C6H2OH

DETAILS

Sigma Aldrich - 153478

Packaging
25, 100 mg in glass bottle

Sigma Aldrich - 33393

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