2-(9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid

• ChemBase ID: 40603
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2)CC(=O)O)cccc3
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C16H10O4/c17-14(18)8-9-5-6-12-13(7-9)16(20)11-4-2-1-3-10(11)15(12)19/h1-7H,8H2,(H,17,18)
• InChIKey: NRIDTWIMIZBRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
• IUPAC Traditional name: (9,10-dioxoanthracen-2-yl)acetic acid
• Synonyms: 2-(9,10-dioxo-9,10-dihydro-2-anthracenyl)acetic acid; 2-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-acetic acid

Database IDs

• CAS Number: 76161-80-3
• MDL Number: MFCD00429262
• PubChem SID: 162045366
• PubChem CID: 2764162

CALCULATED PROPERTIES

• Acid pKa: 3.2547028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33070248
• LogD (pH = 7.4): -0.87885356
• Log P: 2.5564544
• Molar Refractivity: 72.4586 cm^3
• Polarizability: 27.499025 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C; 240-242°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%