chlororhodium; methanidylidyneoxidanium; bis(triphenylphosphane)

• ChemBase ID: 147740
• Molecular Formular: C37H30ClOP2Rh
• Molecular Mass: 690.939522
• Monoisotopic Mass: 690.05154552
• SMILES: [C-]#[O+].c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Rh]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O+]#[C-].[Rh]Cl
• InChI: InChI=1S/2C18H15P.CO.ClH.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1
• InChIKey: SGULOPRLUCGLSH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlororhodium; methanidylidyneoxidanium; bis(triphenylphosphane)
• IUPAC Traditional name: carbon monoxide; chlororhodium; bis(triphenylphosphine)
• Synonyms: RhCl(CO)(PPh3)2; Chlorocarbonylbis(triphenylphosphine)rhodium(I); Rhodiumbis(triphenylphosphine) carbonyl chloride; Bis(triphenylphosphine)rhodium(I) carbonyl chloride; 二(三苯基膦)羰基氯化铑(I); 羰基双三苯基磷氯化铑; 双(三苯基膦)合氯化羰基铑(I)

Database IDs

• CAS Number: 13938-94-8
• EC Number: 237-712-8
• MDL Number: MFCD00044273
• Beilstein Number: 4618896
• PubChem SID: 24852243

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-227 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (C); 99.9%
• Grade: purum
• Linear Formula: [(C6H5)3P]2RhCl(CO)

DETAILS

Sigma Aldrich - 204242

Application
Used for cyclometallation.1
Packaging
1 g in glass bottle

Sigma Aldrich - 15246

Application
Used for cyclometallation.1