3,4,5-trifluorobenzene-1-sulfonyl chloride

• ChemBase ID: 24255
• Molecular Formular: C6H2ClF3O2S
• Molecular Mass: 230.5920896
• Monoisotopic Mass: 229.94161264
• SMILES: c1(c(c(cc(c1)S(=O)(=O)Cl)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2ClF3O2S/c7-13(11,12)3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: HSEHKULCGSMHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4,5-trifluorobenzenesulfonyl chloride
• Synonyms: 3,4,5-trifluorobenzene-1-sulfonyl chloride; 3,4,5-Trifluorobenzenesulphonyl chloride; 3,4,5-Trifluorobenzenesulfonyl chloride; 3,4,5-Trifluorobenzenesulfonyl chloride; 3,4,5-三氟苯磺酰氯

Database IDs

• CAS Number: 351003-43-5
• MDL Number: MFCD03094559
• PubChem SID: 160987562; 24879510
• PubChem CID: 2778858

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: 16.005219 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-77 °C(lit.); 76-77°C; 76-77°C/760mm Hg; ca 230°C
• Flash Point: >100°C(212°F); 23 °C; 23°C; 73.4 °F
• Density: 1.643; 1.658 g/mL at 25 °C(lit.)
• Refractive Index: 1.497; 1.4970; n20/D 1.4970(lit.)
• Hydrophobicity(logP): 0.459

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Flammable/Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN3265
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 3; II
• Risk Statements: 11-14-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 2924 3/PG 3
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F3C6H2SO2Cl

DETAILS

Sigma Aldrich - 555991

Packaging
1 g in glass bottle