4,5-dichloro-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 795686
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: C1(=O)NCc2c1ccc(c2Cl)Cl
• Canonical SMILES: O=C1NCc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-6-2-1-4-5(7(6)10)3-11-8(4)12/h1-2H,3H2,(H,11,12)
• InChIKey: ANQDFOAOUUPTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4,5-dichloro-2,3-dihydroisoindol-1-one
• Synonyms: 4,5-Dichloroisoindolin-1-one

Database IDs

• CAS Number: 75570-99-9

CALCULATED PROPERTIES

• Acid pKa: 13.173045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0068789
• LogD (pH = 7.4): 2.0068781
• Log P: 2.0068789
• Molar Refractivity: 48.1973 cm^3
• Polarizability: 18.1431 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%