5-bromo-2-(furan-2-ylmethoxy)aniline

• ChemBase ID: 20579
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1(cc(ccc1OCc1occc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)OCc1ccco1
• InChI: InChI=1S/C11H10BrNO2/c12-8-3-4-11(10(13)6-8)15-7-9-2-1-5-14-9/h1-6H,7,13H2
• InChIKey: QEYYUIZKPYAQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(furan-2-ylmethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(furan-2-ylmethoxy)aniline
• Synonyms: 5-Bromo-2-(2-furylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687005
• PubChem SID: 160983886
• PubChem CID: 26190386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5367444
• LogD (pH = 7.4): 2.5400784
• Log P: 2.540121
• Molar Refractivity: 61.8479 cm^3
• Polarizability: 23.276426 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false