6,13-dihydropentacene-6,13-dione

• ChemBase ID: 150562
• Molecular Formular: C22H12O2
• Molecular Mass: 308.32948
• Monoisotopic Mass: 308.08372962
• SMILES: c1ccc2cc3c(cc2c1)C(=O)c1cc2ccccc2cc1C3=O
• Canonical SMILES: O=C1c2cc3ccccc3cc2C(=O)c2c1cc1ccccc1c2
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,13-dihydropentacene-6,13-dione
• IUPAC Traditional name: pentacene-6,13-dione
• Synonyms: 6,13-Pentacenedione; 6,13-Pentacenequinone; 6,13-并五苯二酮; 6,13-五并苯醌

Database IDs

• CAS Number: 3029-32-1
• MDL Number: MFCD00003709
• PubChem SID: 24854833; 162244723
• PubChem CID: 76415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.89766
• LogD (pH = 7.4): 4.89766
• Log P: 4.89766
• Molar Refractivity: 94.0514 cm^3
• Polarizability: 38.517796 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C22H12O2

DETAILS

Sigma Aldrich - 246883

Application
Precursor to diarylpentacenes, potential organic field-effect transitors.1
Packaging
1 g in glass bottle