3-ethylcyclopenta-2,4-dien-1-ide; chloronickelylium; triphenylphosphane

• ChemBase ID: 144982
• Molecular Formular: C25H24ClNiP
• Molecular Mass: 449.578221
• Monoisotopic Mass: 448.06575798
• SMILES: CCC1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ni+]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.CCC1=C[CH-]C=C1.Cl[Ni+]
• InChI: InChI=1S/C18H15P.C7H9.ClH.Ni/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;1H;/q;-1;;+2/p-1
• InChIKey: QTJKMFINLFTHCC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylcyclopenta-2,4-dien-1-ide; chloronickelylium; triphenylphosphane
• IUPAC Traditional name: 3-ethylcyclopenta-2,4-dien-1-ide; chloronickelylium; triphenylphosphine
• Synonyms: Chloro(ethylcyclopentadienyl)(triphenylphosphinenickel(II); 氯(乙烯环戊二烯)(三苯基膦镍)

Database IDs

• CAS Number: 149272-90-2
• MDL Number: MFCD02093654
• PubChem SID: 24873636

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: 180 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H24ClNiP

DETAILS

Sigma Aldrich - 512508

Packaging
1 g in glass bottle