4-bromo-2-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 51931
• Molecular Formular: C6H3BrCl2O2S
• Molecular Mass: 289.96182
• Monoisotopic Mass: 287.8414177
• SMILES: c1c(cc(c(c1)S(=O)(=O)Cl)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrCl2O2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H
• InChIKey: OECYEHWJPRPCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2-chlorobenzenesulfonyl chloride
• Synonyms: 4-Bromo-2-chlorobenzenesulfonyl chloride; 4-Bromo-2-chlorobenzenesulphonyl chloride; 4-Bromo-2-chlorobenzenesulfonyl chloride; 4-bromo-2-chlorobenzene-1-sulfonyl chloride; 4-溴-2-氯苯磺酰氯; 4-溴-2-氯-苯磺酰氯

Database IDs

• CAS Number: 351003-52-6
• MDL Number: MFCD03094630
• PubChem SID: 162056694; 24879768
• PubChem CID: 2734766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2923462
• LogD (pH = 7.4): 3.2923462
• Log P: 3.2923462
• Molar Refractivity: 52.6798 cm^3
• Polarizability: 21.437656 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81 °C(lit.); 76-81°C; 76-81°C
• Hydrophobicity(logP): 1.746

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under inert gas; 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: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• 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%; 96%; 97%
• Linear Formula: BrC6H3ClSO2Cl

DETAILS

Sigma Aldrich - 558729

Packaging
1, 5 g in glass bottle