9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid

• ChemBase ID: 228255
• Molecular Formular: C15H8O4
• Molecular Mass: 252.22162
• Monoisotopic Mass: 252.04225874
• SMILES: c12C(=O)c3c(C(=O)c1cccc2C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1cccc2c1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H8O4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H,(H,18,19)
• InChIKey: POPBYCBXVLHSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid
• IUPAC Traditional name: 9,10-dioxoanthracene-1-carboxylic acid
• Synonyms: 9,10-Dioxo-9,10-dihydro-anthracene-1-carboxylic acid

Database IDs

• CAS Number: 602-69-7
• MDL Number: MFCD00632343
• PubChem SID: 164284165
• PubChem CID: 220107

CALCULATED PROPERTIES

• Acid pKa: 3.1607802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26224232
• LogD (pH = 7.4): -0.87580097
• Log P: 2.576289
• Molar Refractivity: 68.4072 cm^3
• Polarizability: 25.639645 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%