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

• ChemBase ID: 80664
• Molecular Formular: C8H5BrN2S
• Molecular Mass: 241.1077
• Monoisotopic Mass: 239.93568117
• SMILES: Brc1ccc(cc1)c1csnn1
• Canonical SMILES: Brc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C8H5BrN2S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H
• InChIKey: HGWOTVRPRHVJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,2,3-thiadiazole
• IUPAC Traditional name: 4-(4-bromophenyl)-1,2,3-thiadiazole
• Synonyms: 4-(4-Bromophenyl)-1,2,3-thiadiazole

Database IDs

• CAS Number: 40753-13-7
• MDL Number: MFCD00084907
• PubChem SID: 162067784
• PubChem CID: 218520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3638113
• LogD (pH = 7.4): 3.3638117
• Log P: 3.3638117
• Molar Refractivity: 52.743 cm^3
• Polarizability: 20.975315 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%