Basic information
- CAS
3029-32-1- Standard SMILES
O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21- InChIKey
UFCVADNIXDUEFZ-UHFFFAOYSA-N- Molecular formula
- C22H12O2
- Average molar mass
- 308.3 g/mol
- Monoisotopic mass
- 308.08372962
Names & identifiers
- Preferred name
- 6,13-Pentacenequinone
- IUPAC
- pentacene-6,13-dione
- English name
- 6,13-Pentacenequinone
- Molecular formula
- C22H12O2
- Molecular weight
- 308.33
Names & synonyms
6,13-Pentacenequinone3029-32-1DTXSID60184375RefChem:5384156,13-PeQDTXCID70106866pentacene-6,13-dione6,13-PentacenedioneMFCD00003709C22H12O26,13-pentacenediquinone pentacenedioneAKOS003615541
Show more names
pentacene－6,13-dione6,13-Pntacenequinone6,13-Pentacenedione>6,13-PENTACENEQUINONE 99%6,13-Pentacenequinone,99%6,13-Pentacenequinone, 99% 1GR6,13-Dihydropentacene-6,13-dione
CS-W014529SY004565P1685Pentacene-6,13-dione;613-pentacenediquinone pentacenedione6,13-PentacenequiSCHEMBL3545146,13-Pentacenequinone, 99%SCHEMBL29364188
Database identifiers
- CAS
3029-32-1- PubChem CID
- 76415
- DTXSID
DTXSID60184375- EC Number
- 625-212-6
- Nikkaji
- J121.041F
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 446
Experimental & physicochemical properties
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 394 °C · 394 °C
- Boiling point
- 388.73 °C · 388.73°C (rough estimate)
- Density
- 1.2343 · 1.2343 (rough estimate)
- refractive index
- 1.5344 · 1.5344 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- color
- Yellow
- Water Solubility
- insoluble
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C22H12O2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H
- InChIKey
- UFCVADNIXDUEFZ-UHFFFAOYSA-N
- SMILES
- C1=CC2=CC3C(=O)C4=CC5=CC=CC=C5C=C4C(=O)C=3C=C2C=C1
- NIST Chemistry Reference
- 6 · 6,13-Pentacenedione(3029-32-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29146990 · 29146990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards SummaryAn irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29146990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
Applications
Uses6,13-Pentacenequinone has been used in:deposition of 6,13-pentacenequinone thin films on n-Si substrates by thermal evaporationas precursor to diarylpentacenes, potential organic field-effect transitors
General DescriptionElectronic structure of the lowest excited triplet state of 6,13-pentacenequinone has been studied by continuous-wave time-resolved electron paramagnetic resonance and pulsed electron nuclear double resonance.
Upstream & downstream products
Downstream products
Suppliers100 total
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Related reactions
5 records
Compound notes
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