2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 71499
• Molecular Formular: C15H5Cl4NO4
• Molecular Mass: 405.0165
• Monoisotopic Mass: 402.89726837
• SMILES: c1ccc(c(c1)N1C(=O)c2c(C1=O)c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O
• Canonical SMILES: O=C1N(c2ccccc2C(=O)O)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl
• InChI: InChI=1S/C15H5Cl4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-4-2-1-3-5(6)15(23)24/h1-4H,(H,23,24)
• InChIKey: GSRKUYXYRORCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoic acid
• Synonyms: 2-(4,5,6,7-Tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103618
• PubChem CID: 983745

CALCULATED PROPERTIES

• Acid pKa: 3.3369577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5010896
• LogD (pH = 7.4): 1.2308117
• Log P: 4.648819
• Molar Refractivity: 90.4645 cm^3
• Polarizability: 34.38032 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT