4-(rhodiooxy)pent-3-en-2-one; bis(ethene)

• ChemBase ID: 142449
• Molecular Formular: C9H15O2Rh
• Molecular Mass: 258.1197
• Monoisotopic Mass: 258.01270872
• SMILES: C/C(=C\C(=O)C)/O[Rh].C=C.C=C
• Canonical SMILES: [Rh]O/C(=C/C(=O)C)/C.C=C.C=C
• InChI: InChI=1S/C5H8O2.2C2H4.Rh/c1-4(6)3-5(2)7;2*1-2;/h3,6H,1-2H3;2*1-2H2;/q;;;+1/p-1
• InChIKey: FLRBEQQDEGBCJS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(rhodiooxy)pent-3-en-2-one; bis(ethene)
• IUPAC Traditional name: 4-(rhodiooxy)pent-3-en-2-one; bis(ethylene)
• Synonyms: Bis(η2-ethene)(2,4-pentanedionato-κO,κO′)-rhodium; Bis(ethylene)rhodium(I) acetylacetonate; (2,4-Pentanedionato)bis(ethylene)rhodium; Bis(η2-ethene)(2,4-pentanedionato-κO,κO′)rhodium; Bis(ethylene)(2,4-pentanedionato)rhodium; Diethylene(acetylacetonato)rhodium; Acetylacetonatobis(ethylene)rhodium(I); 乙酰丙酮二(乙烯)铑; 乙酰丙酮二乙烯铑配合物; 二(乙烯)乙酰丙酮铑; 乙酰丙酮酰双(亚乙基)化铑(I)

Database IDs

• CAS Number: 12082-47-2
• EC Number: 235-147-1
• MDL Number: MFCD00015354
• PubChem SID: 162236678
• PubChem CID: 71310736

CALCULATED PROPERTIES

• Acid pKa: 19.455778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3523
• LogD (pH = 7.4): 0.3523
• Log P: 0.3523
• Molar Refractivity: 27.4249 cm^3
• Polarizability: 14.746328 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H15O2Rh

DETAILS

Sigma Aldrich - 701211

Packaging
1 g in glass bottle
250 mg in glass bottle