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

• ChemBase ID: 291854
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: Clc1cccc2CNC(=O)c12
• Canonical SMILES: O=C1NCc2c1c(Cl)ccc2
• InChI: InChI=1S/C8H6ClNO/c9-6-3-1-2-5-4-10-8(11)7(5)6/h1-3H,4H2,(H,10,11)
• InChIKey: VINJECBDFXCRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-chloro-2,3-dihydroisoindol-1-one
• Synonyms: 7-Chloroisoindolin-1-one

Database IDs

• CAS Number: 658683-16-0
• MDL Number: MFCD09701288
• PubChem SID: 180677385
• PubChem CID: 22136835

CALCULATED PROPERTIES

• Acid pKa: 11.540939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4028338
• LogD (pH = 7.4): 1.4028063
• Log P: 1.4028342
• Molar Refractivity: 43.3925 cm^3
• Polarizability: 16.182934 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%