3-(4-bromo-3-methylphenoxy)azetidine

• ChemBase ID: 45926
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N1CC(Oc2cc(c(cc2)Br)C)C1
• Canonical SMILES: Brc1ccc(cc1C)OC1CNC1
• InChI: InChI=1S/C10H12BrNO/c1-7-4-8(2-3-10(7)11)13-9-5-12-6-9/h2-4,9,12H,5-6H2,1H3
• InChIKey: FLCINJCNBKMRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559880
• PubChem SID: 162050689
• PubChem CID: 53409303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23040777
• LogD (pH = 7.4): 1.4188613
• Log P: 2.6215873
• Molar Refractivity: 55.6108 cm^3
• Polarizability: 21.85556 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