5-chloro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 289537
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: Clc1cc2c(cc1)C(=O)NC2=O
• Canonical SMILES: Clc1ccc2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)
• InChIKey: BGJNRQSGJHVURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-chloro-2H-isoindole-1,3-dione
• Synonyms: 5-Chloroisoindoline-1,3-dione

Database IDs

• CAS Number: 7147-90-2
• MDL Number: MFCD08703319
• PubChem SID: 180675068
• PubChem CID: 231239

CALCULATED PROPERTIES

• Acid pKa: 8.331304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2967968
• LogD (pH = 7.4): 1.2499026
• Log P: 1.2974677
• Molar Refractivity: 44.1196 cm^3
• Polarizability: 16.112534 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%