5-chloro-3-(4-fluorophenyl)-1,2,4-thiadiazole

• ChemBase ID: 53938
• Molecular Formular: C8H4ClFN2S
• Molecular Mass: 214.6471632
• Monoisotopic Mass: 213.97677504
• SMILES: c1(c2ccc(cc2)F)nsc(n1)Cl
• Canonical SMILES: Fc1ccc(cc1)c1nsc(n1)Cl
• InChI: InChI=1S/C8H4ClFN2S/c9-8-11-7(12-13-8)5-1-3-6(10)4-2-5/h1-4H
• InChIKey: QVRAGNQDINFGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(4-fluorophenyl)-1,2,4-thiadiazole
• IUPAC Traditional name: 5-chloro-3-(4-fluorophenyl)-1,2,4-thiadiazole
• Synonyms: 5-Chloro-3-(4-fluoro-phenyl)-[1,2,4]thiadiazole

Database IDs

• MDL Number: MFCD11052447
• PubChem SID: 162058701
• PubChem CID: 46318473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6018472
• LogD (pH = 7.4): 3.6018481
• Log P: 3.6018481
• Molar Refractivity: 61.7331 cm^3
• Polarizability: 19.278149 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%