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

• ChemBase ID: 228256
• Molecular Formular: C15H7ClO4
• Molecular Mass: 286.66668
• Monoisotopic Mass: 286.00328638
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2Cl)C(=O)O)cccc3
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(Cl)c(cc2)C(=O)O
• InChI: InChI=1S/C15H7ClO4/c16-12-10(15(19)20)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,(H,19,20)
• InChIKey: ZHLRCPOFSPCJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 1-chloro-9,10-dioxoanthracene-2-carboxylic acid
• Synonyms: 1-Chloro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid

Database IDs

• CAS Number: 82-23-5
• MDL Number: MFCD00429391
• PubChem SID: 164284166
• PubChem CID: 222227

CALCULATED PROPERTIES

• Acid pKa: 2.6315575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3970438
• LogD (pH = 7.4): -0.32478705
• Log P: 3.1803336
• Molar Refractivity: 73.212 cm^3
• Polarizability: 27.58396 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%