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

• ChemBase ID: 53102
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C1(=O)NCc2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
• InChIKey: PSKBCTAXSVTOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-chloro-2,3-dihydroisoindol-1-one
• Synonyms: 5-Chloroisoindolin-1-one

Database IDs

• CAS Number: 74572-29-5
• MDL Number: MFCD08234731
• PubChem SID: 162057865
• PubChem CID: 19788108

CALCULATED PROPERTIES

• Acid pKa: 13.732263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.402834
• LogD (pH = 7.4): 1.4028339
• Log P: 1.4028342
• Molar Refractivity: 43.3925 cm^3
• Polarizability: 16.169579 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%