(1-ethylcyclopenta-2,4-dien-1-yl)copper; triphenylphosphane

• ChemBase ID: 145251
• Molecular Formular: C25H24CuP
• Molecular Mass: 418.977821
• Monoisotopic Mass: 418.0911599
• SMILES: CCC1(C=CC=C1)[Cu].c1ccc(cc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.CCC1([Cu])C=CC=C1
• InChI: InChI=1S/C18H15P.C7H9.Cu/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-5-3-4-6-7;/h1-15H;3-6H,2H2,1H3
• InChIKey: SEPIDINPYNECSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethylcyclopenta-2,4-dien-1-yl)copper; triphenylphosphane
• IUPAC Traditional name: (1-ethylcyclopenta-2,4-dien-1-yl)copper; triphenylphosphine
• Synonyms: (Ethylcyclopentadienyl)(triphenylphosphine)copper(I); (乙基环戊二烯基)(三苯基膦)铜(I)

Database IDs

• CAS Number: 308847-89-4
• MDL Number: MFCD02093653
• PubChem SID: 162239459; 24873635
• PubChem CID: 71311150

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: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~80 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C25H24CuP

DETAILS

Sigma Aldrich - 512494

Packaging
1 g in glass bottle