2-bromo-1-(furan-2-yl)ethan-1-one

• ChemBase ID: 31037
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: c1(C(=O)CBr)occc1
• Canonical SMILES: BrCC(=O)c1ccco1
• InChI: InChI=1S/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
• InChIKey: UIALGUXSAGHRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(furan-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(furan-2-yl)ethanone
• Synonyms: 2-Bromo-1-(fur-2-yl)ethan-1-one; 2-Bromo-1-(fur-2-yl)-1-oxoethane; 2-(Bromoacetyl)furan; 2-Bromo-1-furan-2-yl-ethanone

Database IDs

• CAS Number: 15109-94-1
• MDL Number: MFCD04038962
• PubChem SID: 160994344
• PubChem CID: 2795076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.313979
• LogD (pH = 7.4): 1.3139789
• Log P: 1.313979
• Molar Refractivity: 36.5884 cm^3
• Polarizability: 13.883115 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.772171

PROPERTIES

Physical Property

• Melting Point: 32-35°C
• Boiling Point: 72-74°C/0.2mm

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive/Store at -20°C/Store under Argon; IRRITANT
• TSCA Listed: false