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

• ChemBase ID: 310044
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C1(=O)NCc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)
• InChIKey: VCEOKEOSVQLRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-chloro-2,3-dihydroisoindol-1-one
• Synonyms: 6-chloro-1-isoindolinone

Database IDs

• CAS Number: 58083-59-3
• MDL Number: MFCD08234734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.402834
• LogD (pH = 7.4): 1.402834
• Log P: 1.4028342
• Molar Refractivity: 43.3925 cm^3
• Polarizability: 16.16671 Å^3
• Polar Surface Area: 29.1 Å^2