2,5-dibromobenzene-1-sulfonyl chloride

• ChemBase ID: 8716
• Molecular Formular: C6H3Br2ClO2S
• Molecular Mass: 334.41282
• Monoisotopic Mass: 331.79090202
• SMILES: c1(cc(c(cc1)Br)S(=O)(=O)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H3Br2ClO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H
• InChIKey: ZLMPLIWURYRGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dibromobenzenesulfonyl chloride
• Synonyms: 2,5-Dibromobenzenesulfonyl chloride; 2,5-Dibromobenzenesulfonyl chloride; 2,5-Dibromobenzenesulphonyl chloride; 2,5-dibromobenzene-1-sulfonyl chloride; 2,5-二溴苯磺酰氯

Database IDs

• CAS Number: 23886-64-8
• EC Number: 000-000-0
• MDL Number: MFCD00060685
• Beilstein Number: 2694054
• PubChem SID: 160972023; 24879608
• PubChem CID: 2737515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4570541
• LogD (pH = 7.4): 3.4570541
• Log P: 3.4570541
• Molar Refractivity: 55.4978 cm^3
• Polarizability: 22.561687 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C; 69-73 °C(lit.); 69-73°C; 71°C
• Boiling Point: 133°C/1.0mm; 69-73°C
• Hydrophobicity(logP): 1.896

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; 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: 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: 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%; 98%; 99%
• Linear Formula: Br2C6H3SO2Cl

DETAILS

Sigma Aldrich - 557196

Packaging
1, 5 g in glass bottle