2-(4-hydroxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 302315
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)O
• Canonical SMILES: O=C1N(c2ccc(cc2)O)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H9NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-8,16H
• InChIKey: PHHOJUGXERSDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-hydroxyphenyl)isoindole-1,3-dione
• Synonyms: N-(4-Hydroxyphenyl)phthalimide; N-(4-羟苯基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 7154-85-0
• MDL Number: MFCD00023050
• Beilstein Number: 384177

CALCULATED PROPERTIES

• Acid pKa: 8.982478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2713501
• LogD (pH = 7.4): 2.2603517
• Log P: 2.2714922
• Molar Refractivity: 65.97 cm^3
• Polarizability: 24.698908 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-297°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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+%