4,7-dibromo-2,1,3-benzothiadiazole

• ChemBase ID: 67966
• Molecular Formular: C6H2Br2N2S
• Molecular Mass: 293.96648
• Monoisotopic Mass: 291.83054307
• SMILES: n1snc2c1c(ccc2Br)Br
• Canonical SMILES: Brc1ccc(c2c1nsn2)Br
• InChI: InChI=1S/C6H2Br2N2S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
• InChIKey: FEOWHLLJXAECMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dibromo-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4,7-dibromo-2,1,3-benzothiadiazole
• Synonyms: 4,7-Dibromo-2,1,3-benzothiadiazole; 4,7-Dibromobenzo[c]-1,2,5-thiadiazole; 4,7-二溴苯并[c]-1,2,5-噻二唑

Database IDs

• CAS Number: 15155-41-6
• MDL Number: MFCD00658844
• PubChem SID: 162033699
• PubChem CID: 626361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.65438
• LogD (pH = 7.4): 3.65438
• Log P: 3.65438
• Molar Refractivity: 51.786 cm^3
• Polarizability: 20.72205 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190 °C; 186-190°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Br2N2S

DETAILS

Sigma Aldrich - 693847

Application
Monomer for synthesis of light-emitting and conducting polymers for organic electronics.1
Packaging
1, 5 g in glass bottle