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

• ChemBase ID: 289639
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: Clc1cc2c(CNC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)CNC2
• InChI: InChI=1S/C8H8ClN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2
• InChIKey: KDKRSWXFLFTSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127168-76-7
• PubChem SID: 180675170
• PubChem CID: 14795866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2276305
• LogD (pH = 7.4): 0.08733158
• Log P: 1.8868666
• Molar Refractivity: 42.6654 cm^3
• Polarizability: 16.659641 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%