4-bromo-2,6-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 89040
• Molecular Formular: C6H2BrCl3O2S
• Molecular Mass: 324.40688
• Monoisotopic Mass: 321.80244534
• SMILES: S(=O)(=O)(c1c(cc(cc1Cl)Br)Cl)Cl
• Canonical SMILES: Clc1cc(Br)cc(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H2BrCl3O2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H
• InChIKey: CKJIKXAPXLPSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2,6-dichlorobenzenesulfonyl chloride
• Synonyms: 4-Bromo-2,6-dichlorobenzenesulphonyl chloride 97%; 4-Bromo-2,6-dichlorobenzenesulfonyl chloride; 4-BroMo-2,6-dichlorobenzene-1-sulfonyl chloride; 4-Bromo-2,6-dichlorobenzenesulfonyl chloride; 4-溴-2,6-二氯苯磺酰氯; 4-溴-2,6-二氯苯磺酰基氯

Database IDs

• CAS Number: 351003-54-8
• MDL Number: MFCD03094651
• PubChem SID: 24879769; 162075926
• PubChem CID: 2737466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.896391
• LogD (pH = 7.4): 3.896391
• Log P: 3.896391
• Molar Refractivity: 57.4846 cm^3
• Polarizability: 23.472479 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42 °C(lit.); 42-48°C; 46.5-49.5°C
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under inert gas; Moisture Sensitive
• 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: 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H2BrCl3O2S

DETAILS

Sigma Aldrich - 558745

Packaging
5 g in glass bottle