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Tetrakis(triphenylphosphine)palladium(CAS No. 14221-01-3)

Tetrakis(triphenylphosphine)palladium C72H60P4Pd (cas 14221-01-3) Molecular Structure

14221-01-3 Structure

Identification and Related Records

【Name】
Tetrakis(triphenylphosphine)palladium
【CAS Registry number】
14221-01-3
【Synonyms】
Palladium, tetrakis(triphenylphosphine)-, (T-4)-
Tetra(triphenylphosphine)palladium
Tetrakis(triphenylphosphine)palladium(o)
Tetrakis(triphenylphosphine)
Tetrakis(tripheny1phosphine)palladium (Pd(PPh3)4)
【EINECS(EC#)】
238-086-9
【Molecular Formula】
C72H60P4Pd (Products with the same molecular formula)
【Molecular Weight】
1155.58
【Inchi】
InChI=1/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;
【InChIKey】
NFHFRUOZVGFOOS-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Pd]
【MOL File】
14221-01-3.mol

Chemical and Physical Properties

【Appearance】
yellow crystals
【Density】
g/cm3
【Melting Point】
103-107℃
【Boiling Point】
360 °C at 760 mmHg
【Flash Point】
181.7 °C
【Water】
insoluble
【Solubilities】
insoluble in water
【Stability】
Stable under normal temperatures and pressures. Air sensitive Light sensitive.
【HS Code】
28439090
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:1155.561844 [g/mol]
Molecular Formula:C72H60P4Pd
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:12
Exact Mass:1154.268031
MonoIsotopic Mass:1154.268031
Topological Polar Surface Area:0
Heavy Atom Count:77
Formal Charge:0
Complexity:202
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:5

Safety and Handling

【Hazard Codes】
Xn: Harmful;Xi: Irritant;
【Risk Statements】
R20/22
【Safety Statements 】
S22;S24/25
【Hazard Note】

Air sensitive/Light sensitive/Irritant

【Sensitive】
Light Sensitive/Air Sensitive
【Specification】

The Tetrakis(triphenylphosphine)palladium(0), with the cas registry number 14221-01-3, has the IUPAC name of palladium; triphenylphosphane. This is a kind of yellow crystals and is insoluble in water, ether and alcohol while soluble in benzene, toluene. Besides, it is sensitive to light and air. Besides, its product categories are various, including Straight chain compounds; Metal Compounds; blocks; pharmacetical; Catalysts-Ligands; Catalysts for Organic Synthesis; Classes of Metal Compounds; Homogeneous Catalysts; Metal Complexes; Pd (Palladium) Compounds; Synthetic Organic Chemistry; Transition Metal Compounds; Fine Chemical Catalysts.

The characteristics of this chemical are as follows: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 0 ; (4)#Freely Rotating Bonds: 3 ; (5)Polar Surface Area: 13.59 ; (6)Flash Point: 181.7 °C ; (7)Enthalpy of Vaporization: 58.18 kJ/mol ; (8)Boiling Point: 360 °C at 760 mmHg ; (9)Vapour Pressure: 4.74E-05 mmHg at 25°C ; (10)Exact Mass: 1154.268031; (11)MonoIsotopic Mass: 1154.268031; (12)Topological Polar Surface Area: 0; (13)Heavy Atom Count: 77; (14)Formal Charge: 0; (15)Complexity: 202.

As to its usage, it is widely applied in many ways. It could be used in synthetize the catalytic agent in pharmaceutic and pesticide, such as being used in coupling reaction of Suzuki, Kumada and Negishi; It could also be used widely in important isomerization reaction.?

When deal with this chemical, you should be very cautious. Firstly, being irritating to eyes, respiratory system and skin, it may may cause inflammation to the skin or other mucous membranes. Seconldy, it is harmful and may cause damage to health. If by inhalation and if swallowed, it will be very dangerous. And it also has limited evidence of a carcinogenic effect. Therefore, you should take the following instructions to protect yourself. Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. Then remember to avoid contacting with skin and eyes and do not breathe dust.

In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=
CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Pd]
(2)InChI: InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H; (3)InChIKey: NFHFRUOZVGFOOS-UHFFFAOYSA-N?

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