2-(2-bromophenyl)azetidine hydrochloride

• ChemBase ID: 163008
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: C1CNC1c1ccccc1Br.Cl
• Canonical SMILES: Brc1ccccc1C1CCN1.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-8-4-2-1-3-7(8)9-5-6-11-9;/h1-4,9,11H,5-6H2;1H
• InChIKey: XMKPXCDFWAXOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)azetidine hydrochloride
• IUPAC Traditional name: 2-(2-bromophenyl)azetidine hydrochloride
• Synonyms: 2-(2-Bromophenyl)azetidine Hydrochloride

Database IDs

• PubChem SID: 162257143
• PubChem CID: 71314270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7859234
• LogD (pH = 7.4): 0.6910388
• Log P: 2.2485492
• Molar Refractivity: 49.4954 cm^3
• Polarizability: 19.368336 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686420

A 2-aryl substituted Azetidine (A813000).