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

• ChemBase ID: 64916
• Molecular Formular: C8H9BrClN
• Molecular Mass: 234.52076
• Monoisotopic Mass: 232.96068897
• SMILES: c1ccc2c(c1Br)CNC2.Cl
• Canonical SMILES: Brc1cccc2c1CNC2.Cl
• InChI: InChI=1S/C8H8BrN.ClH/c9-8-3-1-2-6-4-10-5-7(6)8;/h1-3,10H,4-5H2;1H
• InChIKey: FQHLHVFOJBANKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 4-bromo-2,3-dihydro-1H-isoindole hydrochloride
• Synonyms: 4-Bromoisoindoline hydrochloride; 4-Bromo-2,3-dihydro-1H-isoindole; 4-Bromo-1H-isoindoline hydrochloride; 4-Bromoisoindoline hydrochloride

Database IDs

• CAS Number: 923590-95-8
• MDL Number: MFCD10700134
• PubChem SID: 162030655
• PubChem CID: 44228644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6829833
• LogD (pH = 7.4): 1.0167831
• Log P: 2.0515745
• Molar Refractivity: 45.4834 cm^3
• Polarizability: 17.541529 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-274 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H8BrN · HCl

DETAILS

Sigma Aldrich - 734284

Packaging
1 g in glass bottle