bis(tris[4-(trifluoromethyl)phenyl]phosphane) [(2,2-dimethylpropanoyl)oxy](4-methylphenyl)rhodio 2,2-dimethylpropanoate

• ChemBase ID: 141539
• Molecular Formular: C59H49F18O4P2Rh
• Molecular Mass: 1328.8422396
• Monoisotopic Mass: 1328.18737027
• SMILES: Cc1ccc(cc1)[Rh](OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.c1cc(ccc1C(F)(F)F)P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.c1cc(ccc1C(F)(F)F)P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(F)F.FC(c1ccc(cc1)P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(F)F.Cc1ccc(cc1)[Rh](OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/2C21H12F9P.C7H7.2C5H10O2.Rh/c2*22-19(23,24)13-1-7-16(8-2-13)31(17-9-3-14(4-10-17)20(25,26)27)18-11-5-15(6-12-18)21(28,29)30;1-7-5-3-2-4-6-7;2*1-5(2,3)4(6)7;/h2*1-12H;3-6H,1H3;2*1-3H3,(H,6,7);/q;;;;;+2/p-2
• InChIKey: XAQKQHIYPBKBNW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(tris[4-(trifluoromethyl)phenyl]phosphane) [(2,2-dimethylpropanoyl)oxy](4-methylphenyl)rhodio 2,2-dimethylpropanoate
• IUPAC Traditional name: bis(tris[4-(trifluoromethyl)phenyl]phosphane) [(2,2-dimethylpropanoyl)oxy](4-methylphenyl)rhodio 2,2-dimethylpropanoate
• Synonyms: Bis(2,2-dimethylpropanoato)(4-methylphenyl)bis[tris[4-(trifluoromethyl)phenyl]phosphine]rhodium; 双(2,2-二甲基丙酸)(4-甲苯基)双[三[4-(三氟甲基)苯基]膦]铑

Database IDs

• CAS Number: 851530-57-9
• MDL Number: MFCD10567050
• PubChem SID: 162235773
• PubChem CID: 71310650

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.755
• LogD (pH = 7.4): 7.755
• Log P: 7.755
• Molar Refractivity: 99.544 cm^3
• Polarizability: 35.810246 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 204-206 °C

Product Information

• Empirical Formula (Hill Notation): C59H49F18O4P2Rh

DETAILS

Sigma Aldrich - 695181

General description
Extremely selective C-arylation catalyst for unprotected indoles and pyrrolidines
Packaging
100, 500 mg in glass bottle