2,4,5-trichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 10433
• Molecular Formular: C6H2Cl4O2S
• Molecular Mass: 279.95588
• Monoisotopic Mass: 277.85296102
• SMILES: c1(c(cc(c(c1)S(=O)(=O)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(c(cc1Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H
• InChIKey: WNVVRCKTQSCPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4,5-trichlorobenzenesulfonyl chloride
• Synonyms: 1-(Chlorosulphonyl)-2,4,5-trichlorobenzene; 2,4,5-Trichlorobenzenesulphonyl chloride; 2,4,5-Trichlorobenzenesulfonyl chloride; 2,4,5-Trichlorobenzenesulfonyl chloride; 2,4,5-trichlorobenzene-1-sulfonyl chloride; 2,4,5-三氯苯磺酰氯

Database IDs

• CAS Number: 15945-07-0
• EC Number: 240-079-0
• MDL Number: MFCD00007428
• Beilstein Number: 1112595
• PubChem SID: 24885539; 160973740
• PubChem CID: 27575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7316828
• LogD (pH = 7.4): 3.7316828
• Log P: 3.7316828
• Molar Refractivity: 54.6666 cm^3
• Polarizability: 22.37547 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C; 67-71°C; 68-70°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl4O2S

DETAILS

Sigma Aldrich - 680125

Packaging
5, 25 g in glass bottle