3-(4-bromo-2-methylphenoxy)pyrrolidine

• ChemBase ID: 21110
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c1(c(cc(cc1)Br)C)OC1CCNC1
• Canonical SMILES: Brc1ccc(c(c1)C)OC1CNCC1
• InChI: InChI=1S/C11H14BrNO/c1-8-6-9(12)2-3-11(8)14-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3
• InChIKey: AXFHOYQZERTNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-methylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(4-bromo-2-methylphenoxy)pyrrolidine
• Synonyms: 3-(4-Bromo-2-methylphenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08687033
• PubChem SID: 160984417
• PubChem CID: 24902313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54913676
• LogD (pH = 7.4): -0.06932392
• Log P: 2.681547
• Molar Refractivity: 60.4762 cm^3
• Polarizability: 23.677584 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