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

• ChemBase ID: 297165
• Molecular Formular: C8H4ClF3N4O2S
• Molecular Mass: 312.6561696
• Monoisotopic Mass: 311.96955873
• SMILES: FC(c1nc(ncc1)n1ncc(c1)S(=O)(=O)Cl)(F)F
• Canonical SMILES: FC(c1ccnc(n1)n1ncc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H4ClF3N4O2S/c9-19(17,18)5-3-14-16(4-5)7-13-2-1-6(15-7)8(10,11)12/h1-4H
• InChIKey: SADUDBJMXGGXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride
• Synonyms: 1-(4-Trifluoromethyl-2-pyrimidinyl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD11505058
• PubChem SID: 180682696
• PubChem CID: 51063957

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0243413
• LogD (pH = 7.4): 2.0243418
• Log P: 2.0243418
• Molar Refractivity: 60.8259 cm^3
• Polarizability: 22.701382 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: 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: 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%