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

• ChemBase ID: 71522
• Molecular Formular: C15H8ClNO4
• Molecular Mass: 301.68132
• Monoisotopic Mass: 301.01418542
• SMILES: c1ccc(cc1Cl)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: Clc1cccc(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H8ClNO4/c16-9-2-1-3-10(7-9)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H,20,21)
• InChIKey: ABFLDFICOGECPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(3-Chlorophenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD00809584
• PubChem SID: 162037074
• PubChem CID: 763398

CALCULATED PROPERTIES

• Acid pKa: 3.4905179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8358944
• LogD (pH = 7.4): -0.541511
• Log P: 2.8366852
• Molar Refractivity: 76.0501 cm^3
• Polarizability: 28.373796 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.068

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%