(Acetonitrile)[4-tert-butyl-2-(diisopropylphosphino)-1-methyl-1H-imidazole-κN,κP](η5-cyclopentadienyl)ruthenium(1+) hexafluorophosphate - CAS 930601-66-4

Name: (Acetonitrile)[4-tert-butyl-2-(diisopropylphosphino)-1-methyl-1H-imidazole-κN,κP](η5-cyclopentadienyl)ruthenium(1+) hexafluorophosphate
Brand: BOC Sciences
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Catalog:	BB075554
Product Name:	(Acetonitrile)[4-tert-butyl-2-(diisopropylphosphino)-1-methyl-1H-imidazole-κN,κP](η5-cyclopentadienyl)ruthenium(1+) hexafluorophosphate
CAS:	930601-66-4
Synonyms:	Alkene Zipper Catalyst

Technical Data

Safety and Hazards

Computed Properties

Description:	(Acetonitrile)[4-tert-butyl-2-(diisopropylphosphino)-1-methyl-1H-imidazole-κN,κP](η5-cyclopentadienyl)ruthenium(1+) hexafluorophosphate, is an Alkene Zipper Catalyst, used in selective transformation of a large variety of ω-alkenyl cyclopropylcarbinols into stereodefined unconjugated (E)-acyclic aldehydes .
Molecular Weight:	606.53
Molecular Formula:	C21H35N3PRu⁺·PF6⁻
Canonical SMILES:	CC#N.CC(C)P(C1=NC(=CN1C)C(C)(C)C)C(C)C.C1=C[CH]C=C1.F[P-](F)(F)(F)(F)F.[Ru+]
InChI:	InChI=1S/C14H27N2P.C5H5.C2H3N.F6P.Ru/c1-10(2)17(11(3)4)13-15-12(9-16(13)8)14(5,6)71-2-4-5-3-11-2-31-7(2,3,4,5)6/h9-11H,1-8H31-5H1H3/q-1+1
InChI Key:	XHAIYVPZBQIYKW-UHFFFAOYSA-N
References:	Bruffaerts, J., Vasseur, A., & Marek, I. (2018). Alkene-Zipper Catalyzed Selective and Remote Retro-ene Reaction of Alkenyl Cyclopropylcarbinol. Advanced Synthesis & Catalysis, 360(7), 1389-1396..

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	367
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	5
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	607.125381
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	607.125381
Rotatable Bond Count:	4
Topological Polar Surface Area:	41.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0

(Acetonitrile)[4-tert-butyl-2-(diisopropylphosphino)-1-methyl-1H-imidazole-κN,κP](η5-cyclopentadienyl)ruthenium(1+) hexafluorophosphate - CAS 930601-66-4

Technical Data

Safety and Hazards

Computed Properties

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