5-bromo-2,1,3-benzothiadiazole

• ChemBase ID: 53860
• Molecular Formular: C6H3BrN2S
• Molecular Mass: 215.07042
• Monoisotopic Mass: 213.92003111
• SMILES: c1c(cc2c(c1)nsn2)Br
• Canonical SMILES: Brc1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H3BrN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
• InChIKey: LLCRUZDFDGTAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-bromo-2,1,3-benzothiadiazole
• Synonyms: 5-Bromo-benzo[2,1,3]thiadiazole; 5-Bromo-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 1753-75-9
• MDL Number: MFCD00460091
• PubChem SID: 162058623
• PubChem CID: 2776295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8856273
• LogD (pH = 7.4): 2.8856275
• Log P: 2.8856275
• Molar Refractivity: 44.1632 cm^3
• Polarizability: 17.626451 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%