3-bromo-2-methylfuran

• ChemBase ID: 76055
• Molecular Formular: C5H5BrO
• Molecular Mass: 160.9966
• Monoisotopic Mass: 159.95237678
• SMILES: o1ccc(c1C)Br
• Canonical SMILES: Brc1ccoc1C
• InChI: InChI=1S/C5H5BrO/c1-4-5(6)2-3-7-4/h2-3H,1H3
• InChIKey: VRMMZSVAKYRZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylfuran
• IUPAC Traditional name: 3-bromo-2-methylfuran
• Synonyms: 3-bromo-2-methylfuran stabilized with copper (0.1%) and sodium hydrogen carbonate (0.4%); 3-Bromo-2-methylfuran 95%

Database IDs

• CAS Number: 83457-06-1
• MDL Number: MFCD08689890
• PubChem SID: 162040973
• PubChem CID: 641484

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0818052
• LogD (pH = 7.4): 2.0818052
• Log P: 2.0818052
• Molar Refractivity: 31.3439 cm^3
• Polarizability: 11.923292 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Flammable/Harmful

Product Information

• Purity: 90%