1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 43709
• Molecular Formular: C9H5ClF3N3O2S
• Molecular Mass: 311.6681096
• Monoisotopic Mass: 310.97430976
• SMILES: c1c(cnc(c1)n1ncc(c1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)n1ncc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C9H5ClF3N3O2S/c10-19(17,18)7-4-15-16(5-7)8-2-1-6(3-14-8)9(11,12)13/h1-5H
• InChIKey: ZACLAYCACGRQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-sulfonyl chloride
• Synonyms: 1-[5-(Trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-sulphonyl chloride; 1-(5-Trifluoromethyl-2-pyridyl)-1H-pyrazole-4-sulfonyl chloride; 1-[5-(Trifluoromethyl)-2-pyridinyl]-1H-pyrazole-4-sulfonoyl chloride

Database IDs

• CAS Number: 1006441-36-6
• MDL Number: MFCD08689729
• PubChem SID: 162048472
• PubChem CID: 18526157

CALCULATED PROPERTIES

• Molar Refractivity: 62.7442 cm^3
• Polarizability: 23.442259 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2599978
• LogD (pH = 7.4): 2.260001
• Log P: 2.260001

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C; 87-89°C

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 25-36/37/39-45-60
• 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%