1-(furan-2-yl)propan-2-one

• ChemBase ID: 295793
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: CC(=O)Cc1ccco1
• Canonical SMILES: CC(=O)Cc1ccco1
• InChI: InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: IQOJTGSBENZIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)propan-2-one
• IUPAC Traditional name: 2-propanone, 1-(2-furanyl)-
• Synonyms: 2-Furanyl-2-propanone; 2-Furyl-2-propanone; 2-Furylacetone; 2-呋喃基乙酮

Database IDs

• CAS Number: 6975-60-6
• EC Number: 230-234-0
• MDL Number: MFCD02683084
• PubChem SID: 180681324
• PubChem CID: 228583

CALCULATED PROPERTIES

• Acid pKa: 13.04142
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0008663
• LogD (pH = 7.4): 1.0008653
• Log P: 1.0008663
• Molar Refractivity: 33.3076 cm^3
• Polarizability: 12.797101 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179-180°C
• Flash Point: 65°C(149°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%