coronene

• ChemBase ID: 110151
• Molecular Formular: C24H12
• Molecular Mass: 300.35208
• Monoisotopic Mass: 300.09390038
• SMILES: c1cc2c3c4c1ccc1c4c4c(cc1)ccc1c4c3c(cc2)cc1
• Canonical SMILES: c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1
• InChI: InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
• InChIKey: VPUGDVKSAQVFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: coronene
• IUPAC Traditional name: coronene
• Synonyms: Coronene; [6]circulene; X1001757-9; superbenzene; CORONENE; 晕苯

Database IDs

• CAS Number: 191-07-1
• EC Number: 205-881-7
• MDL Number: MFCD00004134
• Beilstein Number: 658468
• PubChem SID: 24893062; 24892207; 24860308; 162095787
• PubChem CID: 9115
• CHEBI ID: 29863
• Chemspider ID: 8761
• KEGG ID: C19375
• Wikipedia Title: Coronene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9368606
• LogD (pH = 7.4): 5.9368606
• Log P: 5.9368606
• Molar Refractivity: 98.7012 cm^3
• Polarizability: 46.28421 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.14 μg/L in water; very soluble: benzene, toluene, hexane ,; and ethers, sparingly soluble in ethanol
• Apperance: white or pale yellow powder
• Melting Point: 428 °C(lit.); 438°C
• Boiling Point: 525 °C(lit.); 525°C

Safety Information

• RTECS: GM5400000
• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: R:45; R10 R20/21/22
• Safety Statements: S:28-36/37/39-45-53; S45
• Main Hazard: flammable
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 99%
• Grade: BCR® certified Reference Material
• Purified By: sublimation
• Empirical Formula (Hill Notation): C24H12

DETAILS

MP Biomedicals - 05213932

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 335355

Application
An n-channel organic semiconductor.1
Used to synthesize MBE-grown layered superconductors.
Packaging
100, 500 mg in glass bottle

Sigma Aldrich - C84801

Packaging
100, 500 mg in glass bottle

Sigma Aldrich - BCR272

Legal Information
BCR is a registered trademark of European Commission