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

• ChemBase ID: 56158
• Molecular Formular: C15H8FNO4
• Molecular Mass: 285.2267232
• Monoisotopic Mass: 285.04373596
• SMILES: C1(=O)c2c(C(=O)N1c1ccc(cc1)F)ccc(c2)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H8FNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21)
• InChIKey: JVIPLYCGEZUBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Fluorophenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 110768-19-9
• MDL Number: MFCD00187337
• PubChem SID: 162060921
• PubChem CID: 834733

CALCULATED PROPERTIES

• Acid pKa: 3.4905345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37456745
• LogD (pH = 7.4): -1.0028489
• Log P: 2.3753424
• Molar Refractivity: 71.4617 cm^3
• Polarizability: 26.19997 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 2.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%