(1R,4S)-bicyclo[2.2.1]heptan-2-yl(1S,4R)-bicyclo[2.2.1]heptan-2-ylphosphane; chloro({2-[2-(dimethylamino)phenyl]phenyl})palladium

• ChemBase ID: 152613
• Molecular Formular: C28H37ClNPPd
• Molecular Mass: 560.446841
• Monoisotopic Mass: 559.1387005
• SMILES: CN(C)c1ccccc1c1ccccc1[Pd]Cl.C1C[C@H]2C[C@@H]1CC2PC1C[C@H]2CC[C@@H]1C2
• Canonical SMILES: C1C[C@@H]2C[C@H]1CC2PC1C[C@H]2C[C@@H]1CC2.Cl[Pd]c1ccccc1c1ccccc1N(C)C
• InChI: InChI=1S/C14H14N.C14H23P.ClH.Pd/c1-15(2)14-11-7-6-10-13(14)12-8-4-3-5-9-12;1-3-11-5-9(1)7-13(11)15-14-8-10-2-4-12(14)6-10;;/h3-8,10-11H,1-2H3;9-15H,1-8H2;1H;/q;;;+1/p-1/t;9-,10+,11+,12-,13?,14?
• InChIKey: YMZCYRNVJBOOCT-SBADXZPPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-bicyclo[2.2.1]heptan-2-yl(1S,4R)-bicyclo[2.2.1]heptan-2-ylphosphane; chloro({2-[2-(dimethylamino)phenyl]phenyl})palladium
• IUPAC Traditional name: (1R,4S)-bicyclo[2.2.1]heptan-2-yl(1S,4R)-bicyclo[2.2.1]heptan-2-ylphosphane; chloro({2-[2-(dimethylamino)phenyl]phenyl})palladium
• Synonyms: Chloro-[2′-(dimethylamino)-2-biphenylyl]-(dinorbornylphosphine)-palladium; SK-CC01-A; 2′-(Dimethylamino)-2-biphenylyl-palladium(II) chloride Dinorbornylphosphine complex; 氯-[2'-(二甲氨基)-2-联苯基]-(二去甲冰片基膦)-钯

Database IDs

• CAS Number: 359803-53-5
• MDL Number: MFCD03427335
• PubChem SID: 162246758; 24862157
• PubChem CID: 11272965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.002499
• LogD (pH = 7.4): 4.182644
• Log P: 4.1855
• Molar Refractivity: 71.1754 cm^3
• Polarizability: 32.214294 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-170 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (C)
• Empirical Formula (Hill Notation): C28H37ClNPPd

DETAILS

Sigma Aldrich - 36037

Other Notes
Highly reactive, air and moisture stable palladium catalyst for C-C and C-N coupling reactions, e.g. Suzuki coupling, Heck reaction etc1,2
Packaging
1, 5 g in glass bottle
Legal Information
sold in collaboration with Solvias AG