2,3,6-trifluorobenzene-1-sulfonyl chloride

• ChemBase ID: 54670
• Molecular Formular: C6H2ClF3O2S
• Molecular Mass: 230.5920896
• Monoisotopic Mass: 229.94161264
• SMILES: c1(c(c(ccc1F)F)F)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(c(c1F)S(=O)(=O)Cl)F
• InChI: InChI=1S/C6H2ClF3O2S/c7-13(11,12)6-4(9)2-1-3(8)5(6)10/h1-2H
• InChIKey: IFFKHMGJJCDTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3,6-trifluorobenzenesulfonyl chloride
• Synonyms: 2,3,6-Trifluorobenzenesulfonyl chloride; 2,3,6-Trifluorobenzenesulphonyl chloride; 2,3,6-Trifluorobenzenesulfonyl chloride; 2,3,6-三氟苯磺酰氯

Database IDs

• CAS Number: 1017779-75-7
• MDL Number: MFCD09832391
• PubChem SID: 162059433
• PubChem CID: 22288636

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: 16.011229 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68°C/0.1mm

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%