4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole

• ChemBase ID: 143362
• Molecular Formular: C14H6Br2N2S3
• Molecular Mass: 458.21384
• Monoisotopic Mass: 455.8059852
• SMILES: c1cc(c2c(c1c1ccc(s1)Br)nsn2)c1ccc(s1)Br
• Canonical SMILES: Brc1ccc(s1)c1ccc(c2c1nsn2)c1ccc(s1)Br
• InChI: InChI=1S/C14H6Br2N2S3/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
• InChIKey: ZIIMIGRZSUYQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
• Synonyms: 4,7-Bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 288071-87-4
• MDL Number: MFCD16619295
• PubChem SID: 162237582
• PubChem CID: 22381654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.835119
• LogD (pH = 7.4): 6.835119
• Log P: 6.835119
• Molar Refractivity: 94.158 cm^3
• Polarizability: 39.619637 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 245-247 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C14H6Br2N2S3

DETAILS

Sigma Aldrich - 732435

Packaging
1 g in glass bottle