2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 56137
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: c1(ccccc1C(=O)O)N1C(=O)c2c(cccc2)C1=O
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H9NO4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20/h1-8H,(H,19,20)
• InChIKey: RSKJDIQHYKWJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)benzoic acid
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-benzoic acid; N-(2-Carboxyphenyl)phthalimide; N-(2-羧基苄基)酞亚胺

Database IDs

• CAS Number: 41513-78-4
• MDL Number: MFCD00041218
• Beilstein Number: 232897
• PubChem SID: 162060900
• PubChem CID: 269700

CALCULATED PROPERTIES

• Acid pKa: 3.337765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08567556
• LogD (pH = 7.4): -1.1851851
• Log P: 2.2326405
• Molar Refractivity: 71.2453 cm^3
• Polarizability: 26.451208 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%