chromium(3+) ion tris((2E)-4-oxo-4-phenylbut-2-en-2-olate)

• ChemBase ID: 295382
• Molecular Formular: C30H27CrO6
• Molecular Mass: 535.52788
• Monoisotopic Mass: 535.12127108
• SMILES: C/C(=C\C(=O)c1ccccc1)/[O-].C/C(=C\C(=O)c1ccccc1)/[O-].C/C(=C\C(=O)c1ccccc1)/[O-].[Cr+3]
• Canonical SMILES: O=C(c1ccccc1)/C=C(\C)/[O-].O=C(c1ccccc1)/C=C(\C)/[O-].O=C(c1ccccc1)/C=C(\C)/[O-].[Cr+3]
• InChI: InChI=1S/3C10H10O2.Cr/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,11H,1H3;/q;;;+3/p-3/b3*8-7+
• InChIKey: HSJUSPRRFFAVGQ-QFVJJVGWSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: chromium(3+) ion tris((2E)-4-oxo-4-phenylbut-2-en-2-olate)
• IUPAC Traditional name: chromium(3+) ion tris((2E)-4-oxo-4-phenylbut-2-en-2-olate)
• Synonyms: Chromium(III) benzoylacetonate; 苯甲酰丙酮铬(III)

Database IDs

• CAS Number: 16432-36-3
• EC Number: 240-484-2
• MDL Number: MFCD00036117
• PubChem SID: 180680913
• PubChem CID: 5488833

CALCULATED PROPERTIES

• Acid pKa: 9.462018
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7690659
• LogD (pH = 7.4): 1.7653656
• Log P: 1.7691133
• Molar Refractivity: 59.4556 cm^3
• Polarizability: 17.84501 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GB7580000
• TSCA Listed: 是

Product Information

• Purity: 98%