4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride

• ChemBase ID: 101697
• Molecular Formular: C12H7ClF3NO3S
• Molecular Mass: 337.7020896
• Monoisotopic Mass: 336.97872643
• SMILES: S(=O)(=O)(c1ccc(Oc2c(C(F)(F)F)cccn2)cc1)Cl
• Canonical SMILES: FC(c1cccnc1Oc1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C12H7ClF3NO3S/c13-21(18,19)9-5-3-8(4-6-9)20-11-10(12(14,15)16)2-1-7-17-11/h1-7H
• InChIKey: FDAYBQVWHDJJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonyl chloride
• Synonyms: 4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonyl chloride; 4-(3-Trifluoromethyl-2-pyridyloxy)benzenesulfonyl chloride

Database IDs

• CAS Number: 874839-13-1
• MDL Number: MFCD07774164
• PubChem SID: 162088401
• PubChem CID: 45594320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.674455
• LogD (pH = 7.4): 3.6744695
• Log P: 3.6744697
• Molar Refractivity: 70.6233 cm^3
• Polarizability: 27.162657 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• 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%