4,10-dibromo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

• ChemBase ID: 143576
• Molecular Formular: C8H2Br2S3
• Molecular Mass: 354.10448
• Monoisotopic Mass: 351.76853706
• SMILES: c1c2c(c3c(s2)cc(s3)Br)sc1Br
• Canonical SMILES: Brc1sc2c(c1)sc1c2sc(c1)Br
• InChI: InChI=1S/C8H2Br2S3/c9-5-1-3-7(12-5)8-4(11-3)2-6(10)13-8/h1-2H
• InChIKey: UTKPZZGBROTDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dibromo-3,7,11-trithiatricyclo[6.3.0.0^2,^6]undeca-1(8),2(6),4,9-tetraene
• IUPAC Traditional name: 4,10-dibromo-3,7,11-trithiatricyclo[6.3.0.0^2,^6]undeca-1(8),2(6),4,9-tetraene
• Synonyms: 2,6-Dibromodithieno[3,2-b:2′,3′-d]thiophene

Database IDs

• CAS Number: 67061-69-2
• MDL Number: MFCD11215199
• PubChem SID: 162237794
• PubChem CID: 11382649

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5874467
• LogD (pH = 7.4): 5.5874467
• Log P: 5.5874467
• Molar Refractivity: 62.9776 cm^3
• Polarizability: 27.193796 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-169 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C8H2Br2S3

DETAILS

Sigma Aldrich - 731137

Packaging
500 mg in glass bottle