3-(4-bromo-2-nitrophenoxy)azetidine

• ChemBase ID: 45955
• Molecular Formular: C9H9BrN2O3
• Molecular Mass: 273.08336
• Monoisotopic Mass: 271.97965416
• SMILES: c1([N+](=O)[O-])c(OC2CNC2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OC1CNC1
• InChI: InChI=1S/C9H9BrN2O3/c10-6-1-2-9(8(3-6)12(13)14)15-7-4-11-5-7/h1-3,7,11H,4-5H2
• InChIKey: JBIQIBUVKUNXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-nitrophenoxy)azetidine
• IUPAC Traditional name: 3-(4-bromo-2-nitrophenoxy)azetidine
• Synonyms: 3-(4-Bromo-2-nitrophenoxy)azetidine

Database IDs

• MDL Number: MFCD13559907
• PubChem SID: 162050718
• PubChem CID: 53409299

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7265937
• LogD (pH = 7.4): 0.9591917
• Log P: 2.04815
• Molar Refractivity: 57.8943 cm^3
• Polarizability: 22.178673 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false