3-(3-bromophenoxymethyl)pyridine

• ChemBase ID: 257559
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: n1cc(COc2cc(Br)ccc2)ccc1
• Canonical SMILES: Brc1cccc(c1)OCc1cccnc1
• InChI: InChI=1S/C12H10BrNO/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8H,9H2
• InChIKey: BNBOLKBOLXBZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenoxymethyl)pyridine
• IUPAC Traditional name: 3-(3-bromophenoxymethyl)pyridine
• Synonyms: 3-[(3-bromophenoxy)methyl]pyridine

Database IDs

• MDL Number: MFCD09942891
• PubChem SID: 164313469
• PubChem CID: 24703634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0313897
• LogD (pH = 7.4): 3.0903087
• Log P: 3.0911279
• Molar Refractivity: 62.5997 cm^3
• Polarizability: 24.26769 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%