λ1-rhodium(1+) ion [4-(diphenylphosphanyl)butyl]diphenylphosphane bicyclo[2.2.1]hepta-2,5-diene tetrafluoroboranuide

• ChemBase ID: 150304
• Molecular Formular: C35H36BF4P2Rh
• Molecular Mass: 708.3179748
• Monoisotopic Mass: 708.13764669
• SMILES: [B-](F)(F)(F)F.c1ccc(cc1)P(CCCCP(c1ccccc1)c1ccccc1)c1ccccc1.C1C2C=CC1C=C2.[Rh+]
• Canonical SMILES: C1=CC2CC1C=C2.C(CP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C28H28P2.C7H8.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;1-2-7-4-3-6(1)5-7;2-1(3,4)5;/h1-12,15-22H,13-14,23-24H2;1-4,6-7H,5H2;;/q;;-1;+1
• InChIKey: FVKIJNAEINIHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion [4-(diphenylphosphanyl)butyl]diphenylphosphane bicyclo[2.2.1]hepta-2,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion [4-(diphenylphosphanyl)butyl]diphenylphosphane norbornadiene tetrafluoroborate
• Synonyms: (Bicyclo[2.2.1]hepta-2,5-diene)[1,4-bis(diphenylphosphino)butane]rhodium(I) tetrafluoroborate; (二环[2.2.1]庚-2,5-二烯)[1,4-二(二苯基膦基)丁烷]四氟硼酸铑(I)

Database IDs

• CAS Number: 82499-43-2
• MDL Number: MFCD00075218
• PubChem SID: 162244465; 24860905
• PubChem CID: 10996123

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: 210 °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: 26-36
• 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

• Empirical Formula (Hill Notation): C35H36BF4P2Rh

DETAILS

Sigma Aldrich - 341126

Other Notes
Contains up to 1 mole acetone of crystallization
Packaging
100, 500 mg in glass bottle