4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride

• ChemBase ID: 41337
• Molecular Formular: C12H6Cl2F3NO3S
• Molecular Mass: 372.1471496
• Monoisotopic Mass: 370.93975408
• SMILES: c1c(cnc(c1Cl)Oc1ccc(cc1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1Oc1ccc(cc1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C12H6Cl2F3NO3S/c13-10-5-7(12(15,16)17)6-18-11(10)21-8-1-3-9(4-2-8)22(14,19)20/h1-6H
• InChIKey: NEQIUPPXYAOTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonyl chloride
• Synonyms: 3-Chloro-2-[4-(chlorosulphonyl)phenoxy]-5-(trifluoromethyl)pyridine; 5-Chloro-6-[4-(chlorosulphonyl)phenoxy]-alpha,alpha,alpha-trifluoro-3-picoline; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonyl chloride; 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}benzenesulfonoyl chloride; 4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)benzenesulfonyl chloride; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenesulfonoyl chloride

Database IDs

• CAS Number: 338422-71-2
• MDL Number: MFCD00243963
• PubChem SID: 162046100
• PubChem CID: 2783039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.278514
• LogD (pH = 7.4): 4.2785144
• Log P: 4.2785144
• Molar Refractivity: 75.4281 cm^3
• Polarizability: 29.189674 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 72 °C; 69-71°C; 69-72°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Corrosive/Store under Argon; IRRITANT; Moisture Sensitive
• 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: 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%; 95%