4-fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 24253
• Molecular Formular: C7H3ClF4O2S
• Molecular Mass: 262.6091328
• Monoisotopic Mass: 261.9478409
• SMILES: S(=O)(=O)(c1ccc(c(c1)C(F)(F)F)F)Cl
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF4O2S/c8-15(13,14)4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChIKey: AYOKQWBPSUHEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-Fluoro-3-(trifluoromethyl)benzenesulfonyl chloride; 4-fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride; 4-Fluoro-3-(trifluoromethyl)benzenesulfonyl chloride; 4-Fluoro-3-(trifluoromethyl)-benzenesulfonyl chloride; 4-Fluoro-3-(trifluoromethyl)benzenesulphonyl chloride; 4-氟-3-三氟甲基苯磺酰氯

Database IDs

• CAS Number: 1682-10-6
• EC Number: None
• MDL Number: MFCD01091001
• PubChem SID: 160987560
• PubChem CID: 2737549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400992
• LogD (pH = 7.4): 2.9400992
• Log P: 2.9400992
• Molar Refractivity: 46.4423 cm^3
• Polarizability: 17.795916 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/0.8mm
• Hydrophobicity(logP): 2.663

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• 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: 95%; 97%