1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]beryllio}oxy)pent-3-en-2-one hydrate

• ChemBase ID: 94084
• Molecular Formular: C10H10BeF6O5
• Molecular Mass: 333.1860012
• Monoisotopic Mass: 333.05542494
• SMILES: FC(C(=O)/C=C(/O[Be]O/C(=C/C(=O)C(F)(F)F)/C)\C)(F)F.O
• Canonical SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Be]O/C(=C/C(=O)C(F)(F)F)/C.O
• InChI: InChI=1S/2C5H5F3O2.Be.H2O/c2*1-3(9)2-4(10)5(6,7)8;;/h2*2,9H,1H3;;1H2/q;;+2;/p-2
• InChIKey: HAHBQRRXGIHREI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]beryllio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]beryllio}oxy)pent-3-en-2-one hydrate
• Synonyms: Beryllium trifluoroacetylacetonate hydrate 99%

Database IDs

• CAS Number: 13939-10-1
• MDL Number: MFCD00167228
• PubChem SID: 162080739
• PubChem CID: 45933605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9272
• LogD (pH = 7.4): 2.9272
• Log P: 2.9272
• Molar Refractivity: 56.8702 cm^3
• Polarizability: 21.119547 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic