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

• ChemBase ID: 70445
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: C1NCc2cc(ccc12)F.Cl
• Canonical SMILES: Fc1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C8H8FN.ClH/c9-8-2-1-6-4-10-5-7(6)3-8;/h1-3,10H,4-5H2;1H
• InChIKey: NVFMCKBKBMZDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 5-fluoro-2,3-dihydro-1H-isoindole hydrochloride
• Synonyms: 5-Fluoroisoindoline hydrochloride; 5-fluoro-2,3-dihydro-1H-isoindole hydrochloride

Database IDs

• CAS Number: 685565-15-5
• MDL Number: MFCD09832541
• PubChem SID: 162036161
• PubChem CID: 17986286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6538248
• LogD (pH = 7.4): -0.25576633
• Log P: 1.4255239
• Molar Refractivity: 38.077 cm^3
• Polarizability: 14.450299 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.179

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%