3-chloro-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 7461
• Molecular Formular: C6H3Cl2FO2S
• Molecular Mass: 229.0562232
• Monoisotopic Mass: 227.92148392
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2FO2S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3H
• InChIKey: DXFXNSNBZNELII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-fluorobenzenesulfonyl chloride
• Synonyms: 3-Chloro-4-fluorobenzenesulfonyl chloride; 3-Chloro-4-fluorobenzenesulphonyl chloride 98%; 3-Chloro-4-fluorobenzenesulfonyl chloride; 3-氯-4-氟苯磺酰氯; 3-氯-4-氟苯磺酰基氯

Database IDs

• CAS Number: 91170-93-3
• MDL Number: MFCD00041444
• PubChem SID: 24879973; 160970768
• PubChem CID: 145222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6662955
• LogD (pH = 7.4): 2.6662955
• Log P: 2.6662955
• Molar Refractivity: 45.2734 cm^3
• Polarizability: 18.221003 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/1 mmHg(lit.); 104-105°C/1mm; 104-105°C/1mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.610; 1.610 g/mL at 25 °C(lit.)
• Refractive Index: 1.5520; n20/D 1.552(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H3ClFSO2Cl

DETAILS

Sigma Aldrich - 561827

Packaging
5 g in glass bottle