5,12-dihydrotetracene-5,12-dione

• ChemBase ID: 144912
• Molecular Formular: C18H10O2
• Molecular Mass: 258.2708
• Monoisotopic Mass: 258.06807956
• SMILES: c1ccc2cc3c(cc2c1)C(=O)c1ccccc1C3=O
• Canonical SMILES: O=C1c2cc3ccccc3cc2C(=O)c2c1cccc2
• InChI: InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H
• InChIKey: LZPBKINTWROMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,12-dihydrotetracene-5,12-dione
• IUPAC Traditional name: 5,12-naphthacenedione
• Synonyms: 5,12-Naphthacenequinone; 5,12-萘并萘醌

Database IDs

• CAS Number: 1090-13-7
• EC Number: 214-127-6
• MDL Number: MFCD00003701
• Beilstein Number: 1880180
• PubChem SID: 24851878; 162239124
• PubChem CID: 14160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9081829
• LogD (pH = 7.4): 3.9081829
• Log P: 3.9081829
• Molar Refractivity: 77.6012 cm^3
• Polarizability: 30.892225 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282-286 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H10O2

DETAILS

Sigma Aldrich - 198773

Packaging
2.5, 10 g in glass bottle