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

• ChemBase ID: 804922
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c1cc(c2CNC(=O)c2c1)Cl
• Canonical SMILES: O=C1NCc2c1cccc2Cl
• InChI: InChI=1S/C8H6ClNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)
• InChIKey: UCZAYZNTAWBJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-chloro-2,3-dihydroisoindol-1-one
• Synonyms: 4-CHLORO-2,3-DIHYDRO-ISOINDOL-1-ONE

Database IDs

• CAS Number: 871723-37-4

CALCULATED PROPERTIES

• Acid pKa: 12.082006
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4028339
• LogD (pH = 7.4): 1.4028261
• Log P: 1.4028342
• Molar Refractivity: 43.3925 cm^3
• Polarizability: 16.171135 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%