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Chloro(4-cyanophenyl)[(R)-1-[(S)-2-[bis(4-fluorophenyl]phosphino]ferrocenyl]ethyldi-tert-butylphosphine]nickel(II)

Chloro(4-cyanophenyl)[(R)-1-[(S)-2-[bis(4-fluorophenyl]phosphino]ferrocenyl]ethyldi-tert-butylphosphine]nickel(II)

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Molecular Formula:

C39H42ClF2FeNNiP2

Molecular Weight:

774.69

CAS Number:

2049086-37-3

Catalog Number:

2049086-37-3

Product Information

Molecular Formula:

C39H42ClF2FeNNiP2

Molecular Weight:

774.69

Description

Amination of functionalized aryl chlorides with ammonia and ammonium salts.

Synonyms

SK-J014-1n

IUPAC Name

benzonitrile[(1R)-1-[2-bis(4-fluorophenyl)phosphanylcyclopentyl]ethyl]-ditert-butylphosphanechloronickelcyclopentaneiron

Canonical SMILES

CC(C)(C)P(C(C)(C)C)C[C]1[C][C][C][C]1P(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3.Cl[Ni]C4=CC=C(C#N)C=C4.[C]5[C][C][C][C]5.[Fe]

InChI

InChI=1S/C27H38F2P2.C7H4N.C5H10.ClH.Fe.Ni/c1-19(31(26(2,3)4)27(5,6)7)24-9-8-10-25(24)30(22-15-11-20(28)12-16-22)23-17-13-21(29)14-18-238-6-7-4-2-1-3-5-71-2-4-5-3-1/h11-19,24-25H,8-10H2,1-7H32-5H1-5H21H/q-1+1/p-1/t19-,24?,25?/m1...../s1

InChI Key

GRGZZSVQVWLVNU-RSTSUTNBSA-M

Flash Point

Not applicable

Purity

≥95%

Appearance

Powder or Solid

Safety Information

Hazards

H315 - H361d - H410

Precautionary Statement

P201 - P273 - P302 + P352 - P308 + P313

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

783.193436 g/mol

Monoisotopic Mass

783.193436 g/mol

Topological Polar Surface Area

23.8Å²

Heavy Atom Count

Formal Charge

-1

Complexity

729

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Chloro(4-cyanophenyl)[(R)-1-[(S)-2-[bis(4-fluorophenyl]phosphino]ferrocenyl]ethyldi-tert-butylphosphine]nickel(II)

Product Information

Safety Information

Computed Properties

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