1-chloro-1,1-difluoropentane-2,4-dione

• ChemBase ID: 7012
• Molecular Formular: C5H5ClF2O2
• Molecular Mass: 170.5418064
• Monoisotopic Mass: 169.99461352
• SMILES: O=C(C(Cl)(F)F)CC(=O)C
• Canonical SMILES: O=C(C(Cl)(F)F)CC(=O)C
• InChI: InChI=1S/C5H5ClF2O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
• InChIKey: ZPBKLXPYUKILDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1-difluoropentane-2,4-dione
• IUPAC Traditional name: 1-chloro-1,1-difluoropentane-2,4-dione
• Synonyms: 1-Chloro-1,1-difluoro-2,4-pentanedione; 1-chloro-1,1-difluoropentane-2,4-dione; 1-Chloro-1,1-difluoroacetylacetone; 1-Chloro-1,1-difluoro-2,4-pentanedione; 1-Chloro-1,1-difluoropentane-2,4-dione; 1-Chloro-1,1-difluoroacetylacetone 97%; 1-氯-1,1-二氟-2,4-戊二酮

Database IDs

• CAS Number: 2375-76-0
• MDL Number: MFCD00041520
• Beilstein Number: 1858592
• PubChem SID: 160970319
• PubChem CID: 2736492

CALCULATED PROPERTIES

• Acid pKa: 6.5243583
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.627942
• LogD (pH = 7.4): 0.73934716
• Log P: 1.6671491
• Molar Refractivity: 31.935 cm^3
• Polarizability: 11.883388 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141°C; 141°C
• Refractive Index: 1.4345

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%