1,3,6,8-Tetrabromopyrene
Basic information
- CAS
128-63-2- Standard SMILES
Brc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c43- InChIKey
ZKBKRTZIYOKNRG-UHFFFAOYSA-N- Molecular formula
- C16H6Br4
- Average molar mass
- 517.8 g/mol
- Monoisotopic mass
- 513.7203
Names & identifiers
- Preferred name
- 1,3,6,8-Tetrabromopyrene
- IUPAC
- 1,3,6,8-tetrabromopyrene
- English name
- 1,3,6,8-tetrabromopyrene
- Molecular formula
- C16H6Br4
- Molecular weight
- 517.83
Names & synonyms
1,3,6,8-TetrabromopyrenePyrene, 1,3,6,8-tetrabromo-UNII-6VWU1E395N6VWU1E395NEINECS 204-900-6DTXSID2029165RefChem:72367DTXCID909165204-900-6128-63-2MFCD00428682C16H6Br4
Show more names
JACS-128-63-21,3,6,8-Tetrabromopyrene 97%
SCHEMBL10059041,3,6,8-Tetrabromopyrene, 97%1,3,6,8-tetrabromopyrene fandachemAC1266AKOS003620496CS-W018441FT62349SB66487
Database identifiers
- CAS
128-63-2- PubChem CID
- 67188
- DTXSID
DTXSID2029165- UNII
- 6VWU1E395N
- EC Number
- 204-900-6
- Nikkaji
- J184.364H
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 416 · 416-420 °C
- Boiling point
- 548.2 · 548.2±45.0 °C(Predicted)
- Density
- 2.284 · 2.284±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Nitrobenzene (Very Slightly, Heated, Partially Soluble)
- form
- Solid
- color
- Pale Yellow
- Henry's Law Constant
- 4.7 · 4.7×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 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
- SMILES
- C1(Br)=C2C3=C4C(C=C2)=C(Br)C=C(Br)C4=CC=C3C(Br)=C1
- CAS DataBase Reference
- 128 · 128-63-2
- FDA UNII
- 6 VWU1E395N · 6VWU1E395N
- EPA Substance Registry System
- 1 · Pyrene, 1,3,6,8-tetrabromo- (128-63-2)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29039990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPyrene, 1,3,6,8-tetrabromo-: INACTIVE
Applications
Uses1,3,6,8-Tetrabromopyrene is used as a reactant in the synthesis of pyrene-centered starburst oligofluorenes which display good film forming ability and sky blue fluroescence and used in electroluminescent devices.
UsesSynthetic building block for the creation of blue to green OLED emitters
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
Loading…