2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 57853
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1ccc2c(c1)CNC2=O
• Canonical SMILES: O=C1NCc2c1cccc2
• InChI: InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
• InChIKey: PXZQEOJJUGGUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2,3-dihydro-1H-isoindol-1-one
• Synonyms: Isoindolin-1-one; 1-isoindolinone

Database IDs

• CAS Number: 480-91-1
• MDL Number: MFCD03085939
• PubChem SID: 162062616
• PubChem CID: 10199

CALCULATED PROPERTIES

• Acid pKa: 14.041407
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7987894
• LogD (pH = 7.4): 0.7987894
• Log P: 0.7987895
• Molar Refractivity: 38.5877 cm^3
• Polarizability: 14.265448 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.837

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%