4-bromo-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 6884
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: c1c(cc(c(c1)S(=O)(=O)Cl)F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClFO2S/c7-4-1-2-6(5(9)3-4)12(8,10)11/h1-3H
• InChIKey: XNYBZLRIUHNRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2-fluorobenzenesulfonyl chloride
• Synonyms: 2-Fluoro-4-bromobenzenesulfonyl chloride; 4-Bromo-2-fluorobenzenesulfonyl chloride; 4-Bromo-2-fluorobenzenesulfonyl chloride; 4-Bromo-2-fluorobenzenesulphonyl chloride 99%; 4-溴-2-氟苯磺酰氯

Database IDs

• CAS Number: 216159-03-4
• MDL Number: MFCD01090993
• PubChem SID: 24879384; 160970191
• PubChem CID: 2736310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8310034
• LogD (pH = 7.4): 2.8310034
• Log P: 2.8310034
• Molar Refractivity: 48.0914 cm^3
• Polarizability: 19.317167 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66 °C(lit.); 63-66°C; 63-66°C
• Boiling Point: 84°C/0.5mm; 84°C/0.5mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive; 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: 20-26-36/37/39-45; 22-26-36/37/39-45
• 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: 97%; 98%
• Linear Formula: BrC6H3(F)SO2Cl

DETAILS

Sigma Aldrich - 554235

Packaging
1, 5 g in glass bottle