4-chloro-2,3-dihydro-1H-isoindole hydrochloride

• ChemBase ID: 289295
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: Clc1cccc2c1CNC2.Cl
• Canonical SMILES: Clc1cccc2c1CNC2.Cl
• InChI: InChI=1S/C8H8ClN.ClH/c9-8-3-1-2-6-4-10-5-7(6)8;/h1-3,10H,4-5H2;1H
• InChIKey: BHGGKDRWZHDWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 4-chloro-2,3-dihydro-1H-isoindole hydrochloride
• Synonyms: 4-Chloroisoindoline hydrochloride

Database IDs

• CAS Number: 924304-73-4
• MDL Number: MFCD11110370
• PubChem SID: 180674826
• PubChem CID: 42609644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97363657
• LogD (pH = 7.4): 0.6706857
• Log P: 1.8868666
• Molar Refractivity: 42.6654 cm^3
• Polarizability: 16.664246 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%