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

• ChemBase ID: 53886
• Molecular Formular: C8H4BrClN2S
• Molecular Mass: 275.55276
• Monoisotopic Mass: 273.89670882
• SMILES: c1(c2ccc(cc2)Br)nsc(n1)Cl
• Canonical SMILES: Brc1ccc(cc1)c1nsc(n1)Cl
• InChI: InChI=1S/C8H4BrClN2S/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H
• InChIKey: ZRTQOXAJYWTSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052445
• PubChem SID: 162058649
• PubChem CID: 11832641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2266226
• LogD (pH = 7.4): 4.226623
• Log P: 4.226623
• Molar Refractivity: 69.1395 cm^3
• Polarizability: 22.440184 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+%