3-(2-bromophenoxy)azetidine

• ChemBase ID: 45998
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N1CC(Oc2c(Br)cccc2)C1
• Canonical SMILES: Brc1ccccc1OC1CNC1
• InChI: InChI=1S/C9H10BrNO/c10-8-3-1-2-4-9(8)12-7-5-11-6-7/h1-4,7,11H,5-6H2
• InChIKey: RJISAXOOUHPWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenoxy)azetidine
• IUPAC Traditional name: 3-(2-bromophenoxy)azetidine
• Synonyms: 3-(2-Bromophenoxy)azetidine

Database IDs

• MDL Number: MFCD09861869
• PubChem SID: 162050761
• PubChem CID: 24902295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7213393
• LogD (pH = 7.4): 0.9400487
• Log P: 2.108166
• Molar Refractivity: 50.5696 cm^3
• Polarizability: 20.113703 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