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

• ChemBase ID: 289297
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: Clc1cc2c(CNC2)cc1.Cl
• Canonical SMILES: Clc1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C8H8ClN.ClH/c9-8-2-1-6-4-10-5-7(6)3-8;/h1-3,10H,4-5H2;1H
• InChIKey: SPDKLINCVDBABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1H-isoindole hydrochloride
• Synonyms: 5-Chloroisoindoline hydrochloride

Database IDs

• CAS Number: 912999-79-2
• PubChem SID: 180674828
• PubChem CID: 49853502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2276305
• LogD (pH = 7.4): 0.08733158
• Log P: 1.8868666
• Molar Refractivity: 42.6654 cm^3
• Polarizability: 16.659641 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%