2,4,5-trifluorobenzene-1-sulfonyl chloride

• ChemBase ID: 8183
• Molecular Formular: C6H2ClF3O2S
• Molecular Mass: 230.5920896
• Monoisotopic Mass: 229.94161264
• SMILES: c1c(c(cc(c1S(=O)(=O)Cl)F)F)F
• Canonical SMILES: Fc1cc(c(cc1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2ClF3O2S/c7-13(11,12)6-2-4(9)3(8)1-5(6)10/h1-2H
• InChIKey: STCZWXXRRTWRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4,5-trifluorobenzenesulfonyl chloride
• Synonyms: 2,4,5-Trifluorobenzenesulphonyl chloride; 2,4,5-Trifluorobenzenesulfonyl chloride; 2,4,5-trifluorobenzene-1-sulfonyl chloride; 2,4,5-Trifluorobenzenesulfonyl chloride; 2,4,5-三氟苯磺酰氯

Database IDs

• CAS Number: 220227-21-4
• MDL Number: MFCD00077600
• PubChem SID: 160971490
• PubChem CID: 2776979

CALCULATED PROPERTIES

• Acid pKa: 19.897018
• 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: 16.008911 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100°C; >100°C(212°F)
• Density: 1.657
• Refractive Index: 1.503; 1.5030
• Hydrophobicity(logP): 0.529

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%; 98%