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

• ChemBase ID: 287740
• Molecular Formular: C7H3ClF4O2S
• Molecular Mass: 262.6091328
• Monoisotopic Mass: 261.9478409
• SMILES: O=S(=O)(c1cc(C(F)(F)F)cc(F)c1)Cl
• Canonical SMILES: Fc1cc(cc(c1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4O2S/c8-15(13,14)6-2-4(7(10,11)12)1-5(9)3-6/h1-3H
• InChIKey: LANWEGQCPRKLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 3-Fluoro-5-(trifluoromethyl)benzene-1-sulfonyl chloride; 3-Fluoro-5-(trifluoromethyl)benzenesulfonyl chloride; 3-氟-5-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 886499-99-6
• MDL Number: MFCD06660226
• PubChem SID: 180673271
• PubChem CID: 17750797

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: 17.796999 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4715

Safety Information

• Storage Warning: 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: 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%