2,4,5-trichlorobenzene-1-sulfonamide

• ChemBase ID: 21474
• Molecular Formular: C6H4Cl3NO2S
• Molecular Mass: 260.52546
• Monoisotopic Mass: 258.90283241
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)Cl)N
• Canonical SMILES: Clc1cc(c(cc1Cl)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H4Cl3NO2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: GVOBBMKHUZFSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,4,5-trichlorobenzenesulfonamide
• Synonyms: 2,4,5-Trichlorobenzenesulfonamide; 2,4,5-Trichlorobenzenesulfonamide; 2,4,5-三氯苯磺酰胺

Database IDs

• CAS Number: 29092-27-1
• MDL Number: MFCD00119361
• PubChem SID: 160984781
• PubChem CID: 1241633

CALCULATED PROPERTIES

• Acid pKa: 7.9507227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3900504
• LogD (pH = 7.4): 2.2974527
• Log P: 2.3914106
• Molar Refractivity: 52.6303 cm^3
• Polarizability: 21.552963 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-191°C; 193-195°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%