3-(4-bromophenoxy)azetidine hydrochloride

• ChemBase ID: 46042
• Molecular Formular: C9H11BrClNO
• Molecular Mass: 264.54674
• Monoisotopic Mass: 262.97125366
• SMILES: c1(ccc(cc1)OC1CNC1)Br.Cl
• Canonical SMILES: Brc1ccc(cc1)OC1CNC1.Cl
• InChI: InChI=1S/C9H10BrNO.ClH/c10-7-1-3-8(4-2-7)12-9-5-11-6-9;/h1-4,9,11H,5-6H2;1H
• InChIKey: LHVVDNSUWQERNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(4-bromophenoxy)azetidine hydrochloride
• Synonyms: 3-(4-Bromophenoxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD09861916
• PubChem SID: 162050805
• PubChem CID: 71299289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7415922
• LogD (pH = 7.4): 0.90894336
• Log P: 2.108166
• Molar Refractivity: 50.5696 cm^3
• Polarizability: 20.106417 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false