2-(3,4-dichlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 71491
• Molecular Formular: C15H7Cl2NO4
• Molecular Mass: 336.12638
• Monoisotopic Mass: 334.97521307
• SMILES: c1c(c(cc(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H7Cl2NO4/c16-11-4-2-8(6-12(11)17)18-13(19)9-3-1-7(15(21)22)5-10(9)14(18)20/h1-6H,(H,21,22)
• InChIKey: WQJRCVALNJFUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(3,4-Dichlorophenyl)-1,3-dioxoisoindoline-5-carboxylic acid; 2-(3,4-Dichloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00406014
• PubChem SID: 162037068
• PubChem CID: 766599

CALCULATED PROPERTIES

• Acid pKa: 3.490518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4399393
• LogD (pH = 7.4): 0.062533766
• Log P: 3.4407299
• Molar Refractivity: 80.8549 cm^3
• Polarizability: 30.345846 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.009

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%