9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 91807
• Molecular Formular: C15H8O4
• Molecular Mass: 252.22162
• Monoisotopic Mass: 252.04225874
• SMILES: OC(=O)c1cc2c(cc1)C(=O)c1ccccc1C2=O
• Canonical SMILES: O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)
• InChIKey: ASDLSKCKYGVMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 9,10-dioxoanthracene-2-carboxylic acid
• Synonyms: Anthraquinone-2-carboxylic acid; 9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid; 9,10-Dihydro-9,10-dioxoanthracene-2-carboxylic acid; 9,10-Dihydro-9,10-dioxo-2-anthracenecarboxylic acid; Anthraquinone-2-carboxylic acid; 恩昆羧酸; 蒽醌-2-羧酸

Database IDs

• CAS Number: 117-78-2
• EC Number: 204-207-9
• MDL Number: MFCD00001231
• PubChem SID: 162078505; 24855233
• PubChem CID: 67030

CALCULATED PROPERTIES

• Acid pKa: 3.604387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6851633
• LogD (pH = 7.4): -0.7652146
• Log P: 2.576289
• Molar Refractivity: 68.4072 cm^3
• Polarizability: 25.63768 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287-289 °C(lit.); 287-289°C; 287-289°C
• Partition Coefficient: 2.678

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C15H8O4

DETAILS

Sigma Aldrich - 252727

Packaging
1, 5 g in glass bottle