2-fluoro-5-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 95009
• Molecular Formular: C7H3ClF4O2S
• Molecular Mass: 262.6091328
• Monoisotopic Mass: 261.9478409
• SMILES: Fc1c(cc(cc1)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4O2S/c8-15(13,14)6-3-4(7(10,11)12)1-2-5(6)9/h1-3H
• InChIKey: XTHDSFNKYHMRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-Fluoro-5-(trifluoromethyl)benzenesulphonyl chloride; 2-Fluoro-5-(trifluoromethyl)benzenesulfonyl chloride; 2-fluoro-5-(trifluoromethyl)benzene-1-sulfonyl chloride; 2-氟-5-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 1744-43-0
• MDL Number: MFCD01090999
• PubChem SID: 162081660
• PubChem CID: 2737547

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: 17.798506 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4780
• Hydrophobicity(logP): 2.663

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• 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: 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%