λ1-rhodium(1+) ion [4-(diphenylphosphanyl)butyl]diphenylphosphane cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 140072
• Molecular Formular: C36H40BF4P2Rh
• Molecular Mass: 724.3604348
• Monoisotopic Mass: 724.16894682
• SMILES: [B-](F)(F)(F)F.c1ccc(cc1)P(c1ccccc1)CCCCP(c1ccccc1)c1ccccc1.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C(CP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1.C1CC=CCCC=C1.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C28H28P2.C8H12.BF4.Rh/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-12,15-22H,13-14,23-24H2;1-2,7-8H,3-6H2;;/q;;-1;+1
• InChIKey: YESRLRPURJQQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion [4-(diphenylphosphanyl)butyl]diphenylphosphane cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene [4-(diphenylphosphanyl)butyl]diphenylphosphane tetrafluoroborate
• Synonyms: [Rh(dppb)(COD)]BF4; [1,4-Bis(diphenylphosphino)butane](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [1,4-双(二苯基膦)丁烷](1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 79255-71-3
• MDL Number: MFCD00075219
• PubChem SID: 24860907; 162234316
• PubChem CID: 10941595

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6054
• LogD (pH = 7.4): 7.6054
• Log P: 7.6054
• Molar Refractivity: 131.0348 cm^3
• Polarizability: 52.058743 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C36H40BF4P2Rh

DETAILS

Sigma Aldrich - 341134

Packaging
100, 500 mg in glass bottle