2,4,5-trichlorobenzene-1-thiol

• ChemBase ID: 301929
• Molecular Formular: C6H3Cl3S
• Molecular Mass: 213.51202
• Monoisotopic Mass: 211.90210414
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)S
• Canonical SMILES: Clc1cc(Cl)c(cc1S)Cl
• InChI: InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: JARIALSGFXECCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorobenzene-1-thiol
• IUPAC Traditional name: 2,4,5-trichlorothiophenol
• Synonyms: 2,4,5-Trichlorobenzenethiol; 2,4,5-Trichlorothiophenol; 2,4,5-三氯苯硫酚

Database IDs

• CAS Number: 3773-14-6
• EC Number: 223-223-7
• MDL Number: MFCD00014447
• Beilstein Number: 509727

CALCULATED PROPERTIES

• Acid pKa: 4.3682346
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8941734
• LogD (pH = 7.4): 2.462583
• Log P: 3.878587
• Molar Refractivity: 48.4822 cm^3
• Polarizability: 19.099775 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-118°C
• Boiling Point: 153-154°C/15mm

Safety Information

• Storage Warning: Air Sensitive
• RTECS: DC1948000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3335
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%