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

• ChemBase ID: 94757
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: Brc1c(ccc(c1)F)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClFO2S/c7-5-3-4(9)1-2-6(5)12(8,10)11/h1-3H
• InChIKey: GJPWPFVLPNTOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4-fluorobenzenesulfonyl chloride
• Synonyms: 2-Bromo-4-fluorobenzenesulphonyl chloride 97%; 2-Bromo-4-fluorobenzenesulfonyl chloride; 4-Fluoro-2-bromobenzenesulfonyl chloride; 2-bromo-4-fluorobenzenesulfonyl chloride; 2-Bromo-4-fluorobenzenesulfonylchloride; 2-溴-4-氟苯磺酰氯

Database IDs

• CAS Number: 351003-45-7
• EC Number: 000-000-0
• MDL Number: MFCD03094149
• PubChem SID: 24879741; 162081411
• PubChem CID: 2778216

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: 19.319838 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 264-265 °C(lit.); 264-265°C; 264-265°C
• Flash Point: 35 °C; 35°C; 95 °F
• Density: 1.87; 1.870; 1.870 g/mL at 25 °C(lit.)
• Refractive Index: 1.578; 1.5780; n20/D 1.578(lit.)
• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: Flammable/Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 16-26-36/37/39-45; 23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: BrC6H3(F)SO2Cl

DETAILS

Sigma Aldrich - 558419

Packaging
1 g in glass bottle