4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 96866
• Molecular Formular: C6H4ClFO2S
• Molecular Mass: 194.6111632
• Monoisotopic Mass: 193.96045627
• SMILES: S(=O)(=O)(c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
• InChIKey: BFXHJFKKRGVUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluorobenzenesulfonyl chloride
• Synonyms: 4-Fluorobenzenesulfonyl chloride; 4-fluorobenzene-1-sulfonyl chloride; 4-Fluorobenzenesulfonyl chloride; 4-Fluorobenzenesulphonyl chloride 98%; 4-氟苯磺酰氯

Database IDs

• CAS Number: 349-88-2
• EC Number: 206-493-0
• MDL Number: MFCD00007438
• Beilstein Number: 2091633
• PubChem SID: 24870359; 24894904; 162083510
• PubChem CID: 9588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0622509
• LogD (pH = 7.4): 2.0622509
• Log P: 2.0622509
• Molar Refractivity: 40.4686 cm^3
• Polarizability: 16.208797 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dioxane: soluble0.1 g/mL, clear
• Melting Point: 29-31 °C(lit.); 29-31°C; 31-36 °C; 35-38°C
• Boiling Point: 86-87°C/1mm; 95-96 °C/2 mmHg(lit.); 95-96°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; 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; 26-28-36/37/39-45
• TSCA Listed: 是
• 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: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: FC6H4SO2Cl

DETAILS

Sigma Aldrich - F6206

Packaging
5, 25, 100 g in glass bottle