λ1-rhodium(1+) ion [(2S,3S)-3-(diphenylphosphanyl)butan-2-yl]diphenylphosphane bicyclo[2.2.1]hepta-2,5-diene perchlorate

• ChemBase ID: 151059
• Molecular Formular: C35H36ClO4P2Rh
• Molecular Mass: 720.963962
• Monoisotopic Mass: 720.08323957
• SMILES: C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.C1C2C=CC1C=C2.[O-][Cl](=O)(=O)=O.[Rh+]
• Canonical SMILES: C1=CC2CC1C=C2.[O-][Cl](=O)(=O)=O.C[C@H](P(c1ccccc1)c1ccccc1)[C@@H](P(c1ccccc1)c1ccccc1)C.[Rh+]
• InChI: InChI=1S/C28H28P2.C7H8.ClHO4.Rh/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-7-4-3-6(1)5-7;2-1(3,4)5;/h3-24H,1-2H3;1-4,6-7H,5H2;(H,2,3,4,5);/q;;;+1/p-1/t23-,24-;;;/m0.../s1
• InChIKey: WGNSDFDYTHJVJG-HFYJLKHYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion [(2S,3S)-3-(diphenylphosphanyl)butan-2-yl]diphenylphosphane bicyclo[2.2.1]hepta-2,5-diene perchlorate
• IUPAC Traditional name: λ^1-rhodium(1+) ion chiraphos norbornadiene perchlorate
• Synonyms: (Bicyclo[2.2.1]hepta-2,5-diene)[(2S,3S)-bis(diphenylphosphino)butane]rhodium(I) perchlorate; (双环[2.2.1]庚-2,5-二烯)[(2S,3S)-二(二苯基膦基)丁烷]高氯酸铑(I)

Database IDs

• CAS Number: 65012-74-0
• MDL Number: MFCD00078983
• PubChem SID: 24860271; 162245218
• PubChem CID: 16212127

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5686
• LogD (pH = 7.4): 7.5686
• Log P: 7.5686
• Molar Refractivity: 130.6148 cm^3
• Polarizability: 52.05793 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Empirical Formula (Hill Notation): C35H32ClO4P2Rh

DETAILS

Sigma Aldrich - 334952

Packaging
25, 100 mg in glass bottle