2,3,4-trifluorobenzene-1-sulfonyl chloride

• ChemBase ID: 8192
• Molecular Formular: C6H2ClF3O2S
• Molecular Mass: 230.5920896
• Monoisotopic Mass: 229.94161264
• SMILES: c1cc(c(c(c1S(=O)(=O)Cl)F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2ClF3O2S/c7-13(11,12)4-2-1-3(8)5(9)6(4)10/h1-2H
• InChIKey: XFTDZYFHXRZLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3,4-trifluorobenzenesulfonyl chloride
• Synonyms: 2,3,4-Trifluorobenzenesulfonyl chloride; 2,3,4-Trifluorobenzenesulphonyl chloride 97%; 2,3,4-Trifluorobenzenesulfonyl chloride; 2,3,4-trifluorobenzene-1-sulfonyl chloride; 2,3,4-三氟苯磺酰氯

Database IDs

• CAS Number: 175278-08-7
• MDL Number: MFCD00102573
• PubChem SID: 24879502; 160971499
• PubChem CID: 2776977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3476546
• LogD (pH = 7.4): 2.3476546
• Log P: 2.3476546
• Molar Refractivity: 40.9014 cm^3
• Polarizability: 16.006704 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234-236 °C(lit.); 234-236°C; 234-246°C; 59-61°C/0.1mm
• Flash Point: 107 °C; 107°C; 107°C(224°F); 224.6 °F
• Density: 1.64; 1.640; 1.640 g/mL at 25 °C(lit.)
• Refractive Index: 1.5025; n20/D 1.5040(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Irritant/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: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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%
• Linear Formula: F3C6H2SO2Cl

DETAILS

Sigma Aldrich - 555908

Packaging
1 g in glass bottle