2-(bromomethyl)-5-(trifluoromethyl)furan

• ChemBase ID: 69225
• Molecular Formular: C6H4BrF3O
• Molecular Mass: 228.9945696
• Monoisotopic Mass: 227.93976141
• SMILES: o1c(ccc1C(F)(F)F)CBr
• Canonical SMILES: BrCc1ccc(o1)C(F)(F)F
• InChI: InChI=1S/C6H4BrF3O/c7-3-4-1-2-5(11-4)6(8,9)10/h1-2H,3H2
• InChIKey: YNHVBNGRNNVEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-(trifluoromethyl)furan
• IUPAC Traditional name: 2-(bromomethyl)-5-(trifluoromethyl)furan
• Synonyms: 2-(Bromomethyl)-5-(trifluoromethyl)furan 97%; 2-(Bromomethyl)-5-(trifluoromethyl)furan

Database IDs

• CAS Number: 17515-77-4
• MDL Number: MFCD03086219
• PubChem SID: 162034953
• PubChem CID: 2794605

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6040795
• LogD (pH = 7.4): 2.6040795
• Log P: 2.6040795
• Molar Refractivity: 37.1505 cm^3
• Polarizability: 13.622711 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%