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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Catalysts
Tetrakis(triphenylphosphine)palladium structure
Tetrakis(triphenylphosphine)palladium structure


Iupac Name:palladium;triphenylphosphane
CAS No.: 14221-01-3
Molecular Weight:1155.561844
Modify Date.: 2022-11-04 03:48
Introduction: A high-yielding catalyst used in coupling reactions. View more+
1. Names and Identifiers
1.1 Name
1.2 Synonyms

EINECS 238-086-9 MFCD00010012 palladium,triphenylphosphane Palladium-tetrakis(triphenylphosphine) (Pd(PPh3)4 Terakis(triphenylphosphine)palladium(0) Tetrakis(triphenylphosphine) palladium(0)

1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C72H60P4Pd (isomer)
1.7 Inchi
1.8 InChkey
1.9 Canonical Smiles
1.10 Isomers Smiles
2. Properties
2.1 Melting point
2.1 Boiling point
360 °C at 760 mmHg
2.1 Flash Point
181.7 °C
2.1 Precise Quality
2.1 PSA
2.1 logP
2.1 Appearance
yellow crystals
2.2 Storage
Store at -20°C. Air Sensitive. Store under Argon.
2.3 Chemical Properties
yellow crystals
2.4 Color/Form
Bright yellow to khaki
2.5 Water Solubility
2.6 Stability
Stable under normal temperatures and pressures. Air sensitive Light sensitive.
2.7 StorageTemp
3. Use and Manufacturing
3.1 Purification Methods
The palladium complex is recrystallised from EtOH. It should not be heated excessively as it dissociates to Pd(PPh3)3 and PdPh3 and then further to Pd(PPh3)2 and PPh3. It is also air sensitive as PPh3 is oxidized to PPh3O. It is stable only for short periods because on exposure to heat or air it turns from yellow to orange and dissociates in solution so the solutions should be used directly. However it can always be prepared freshly by mixing Pd(NO3)2 (2mmols) and PPh3(2mmols) in hot *C6H6 when vigorous evolution of nitric oxide occurs and a solid mass separates. This is collected and crystallised from EtOH. Its cryoscopic constant in *C6H6 (at 0.601g/20mL) corresponds to M 1156 [Malatesta & Angoletti J Chem Soc 1186 1957]. It is a useful catalyst for Suzuki coupling reactions [Trost Tetrahedron 33 2615 1977]. [Beilstein 16 IV 954.] This palladium catalyst bound to a polymer support (~0.06mmol/g) is also commercially available [cf Fenger & LeDrain Tetrahedron Lett 39 4287 1998]. [Beilstein 16 IV 954.] Tetrakis(triphenylphosphine)palladium Preparation Products And Raw materials Preparation Products
3.2 Usage
suzuki reaction
4. Safety and Handling
4.1 Symbol
4.1 Hazard Codes
Xn; Xi
4.1 Signal Word
4.1 Risk Statements
4.1 Safety Statements
4.1 Hazard Declaration
NONH for all modes of transport
4.1 Caution Statement
4.1 WGK Germany
4.1 Sensitive
Light Sensitive/Air Sensitive
4.2 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=
(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?


2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1A

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.


P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.




P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


6. NMR Spectrum
9. Other Information
9.0 Usage
Widely used as a catalyst for palladium-catalyzed coupling reactions including Suzuki coupling, Sonogashira coupling, Heck reaction, Negishi coupling and Stille coupling. Used in isomerization, carbonylation, oxidation, and C-C bond formation reactions.
10. Computational chemical data
  • Molecular Weight: 1155.561844g/mol
  • Molecular Formula: C72H60P4Pd
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 1154.26803
  • Monoisotopic Mass: 1154.26803
  • Complexity: 202
  • Rotatable Bond Count: 12
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 77
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 5
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12. Realated Product Infomation