4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride

• ChemBase ID: 100391
• Molecular Formular: C12H7ClF3NO3S
• Molecular Mass: 337.7020896
• Monoisotopic Mass: 336.97872643
• SMILES: n1c(cc(cc1)C(F)(F)F)Oc1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: FC(c1ccnc(c1)Oc1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C12H7ClF3NO3S/c13-21(18,19)10-3-1-9(2-4-10)20-11-7-8(5-6-17-11)12(14,15)16/h1-7H
• InChIKey: UXJUIRATKKZXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonyl chloride
• Synonyms: 2-[4-(Chlorosulphonyl)phenoxy]-4-(trifluoromethyl)pyridine; 4-{[4-(Trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonyl chloride; 4-(4-Trifluoromethyl-2-pyridyloxy)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD11109522
• PubChem SID: 162105338
• PubChem CID: 51342061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.67441
• LogD (pH = 7.4): 3.6744688
• Log P: 3.6744697
• Molar Refractivity: 70.6233 cm^3
• Polarizability: 27.161366 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• Storage Warning: Corrosive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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%