1,4-dihydroanthracene-1,4-dione

• ChemBase ID: 301861
• Molecular Formular: C14H8O2
• Molecular Mass: 208.21212
• Monoisotopic Mass: 208.0524295
• SMILES: c1ccc2cc3c(cc2c1)C(=O)C=CC3=O
• Canonical SMILES: O=C1C=CC(=O)c2c1cc1ccccc1c2
• InChI: InChI=1S/C14H8O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h1-8H
• InChIKey: LSOTZYUVGZKSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydroanthracene-1,4-dione
• IUPAC Traditional name: anthracene-1,4-dione
• Synonyms: 1,4-Anthraquinone; 1,4-蒽醌

Database IDs

• CAS Number: 635-12-1
• EC Number: 211-228-7
• MDL Number: MFCD00013724
• Beilstein Number: 1871197

CALCULATED PROPERTIES

• Acid pKa: 12.283827
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4837947
• LogD (pH = 7.4): 2.4837906
• Log P: 2.4837947
• Molar Refractivity: 62.6334 cm^3
• Polarizability: 24.375992 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 218°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 94%