2,4,6-trichlorobenzene-1-sulfonamide

• ChemBase ID: 21430
• Molecular Formular: C6H4Cl3NO2S
• Molecular Mass: 260.52546
• Monoisotopic Mass: 258.90283241
• SMILES: c1(cc(c(c(c1)Cl)S(=O)(=O)N)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H4Cl3NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: IPAFNZVMBOZODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,4,6-trichlorobenzenesulfonamide
• Synonyms: 2,4,6-Trichlorobenzenesulphonamide; 2,4,6-Trichlorobenzenesulfonamide; 2,4,6-Trichlorobenzenesulfonamide; 2,4,6-三氯苯磺酰胺

Database IDs

• CAS Number: 28460-30-2
• MDL Number: MFCD00955746
• PubChem SID: 160984737; 24879621
• PubChem CID: 1268283

CALCULATED PROPERTIES

• Acid pKa: 7.559779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.388074
• LogD (pH = 7.4): 2.195959
• Log P: 2.3914106
• Molar Refractivity: 52.6303 cm^3
• Polarizability: 21.55742 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181 °C(lit.); 179-181°C; 179-181°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: Cl3C6H2SO2NH2

DETAILS

Sigma Aldrich - 559547

Packaging
1 g in glass bottle