1,3,6,8-tetrabromopyrene

• ChemBase ID: 142931
• Molecular Formular: C16H6Br4
• Molecular Mass: 517.83484
• Monoisotopic Mass: 513.72029819
• SMILES: c1cc2c(cc(c3c2c2c1c(cc(c2cc3)Br)Br)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c3c1ccc1c3c(cc2)c(cc1Br)Br
• InChI: InChI=1S/C16H6Br4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H
• InChIKey: ZKBKRTZIYOKNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6,8-tetrabromopyrene
• IUPAC Traditional name: 1,3,6,8-tetrabromopyrene
• Synonyms: 1,3,6,8-Tetrabromopyrene; 1,3,6,8-四溴芘

Database IDs

• CAS Number: 128-63-2
• MDL Number: MFCD00428682
• PubChem SID: 162237157
• PubChem CID: 67188

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.358938
• LogD (pH = 7.4): 7.358938
• Log P: 7.358938
• Molar Refractivity: 97.2138 cm^3
• Polarizability: 40.492397 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 416-420 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H6Br4

DETAILS

Sigma Aldrich - 717274

Application
Synthetic building block for the creation of blue to green OLED emitters
Packaging
5 g in glass bottle