4,4-difluoro-1-(furan-2-yl)butane-1,3-dione

• ChemBase ID: 139095
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1cc(oc1)C(=O)CC(=O)C(F)F
• Canonical SMILES: O=C(C(F)F)CC(=O)c1ccco1
• InChI: InChI=1S/C8H6F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-3,8H,4H2
• InChIKey: RBNCWOLHQIFKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-(furan-2-yl)butane-1,3-dione
• IUPAC Traditional name: 4,4-difluoro-1-(furan-2-yl)butane-1,3-dione
• Synonyms: 4,4-Difluoro-1-(2-furyl)butanedione; 4,4-difluoro-1-(furan-2-yl)butane-1,3-dione; 4,4-二氟-1-(2-呋喃基)丁二酮

Database IDs

• CAS Number: 480438-97-9
• MDL Number: MFCD03420652
• PubChem SID: 162233345; 24880305
• PubChem CID: 4063828

CALCULATED PROPERTIES

• Acid pKa: 7.096519
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2168152
• LogD (pH = 7.4): 0.7494825
• Log P: 1.2276679
• Molar Refractivity: 38.8857 cm^3
• Polarizability: 14.474589 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-41 °C(lit.); 39 - 41°C
• Hydrophobicity(logP): 0.56

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H6F2O3

DETAILS

Sigma Aldrich - 566527

Packaging
1 g in glass bottle