Iodocyclohexane - CAS 626-62-0

Catalog:	BB031723
Product Name:	Iodocyclohexane
CAS:	626-62-0
Synonyms:	iodocyclohexane

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Computed Properties

IUPAC Name:	iodocyclohexane
Description:	Iodocyclohexane (CAS# 626-62-0) is used as a reactant in the preparation of arylalkanes and phenylhexene via iron-catalyzed cross-coupling of alkyl halides with Grignard reagents.
Molecular Weight:	210.06
Molecular Formula:	C6H11I
Canonical SMILES:	C1CCC(CC1)I
InChI:	InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2
InChI Key:	FUCOMWZKWIEKRK-UHFFFAOYSA-N
Boiling Point:	80-81 °C / 20 mmHg (lit.)
Density:	1.624 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00003826
LogP:	2.75410

Publication Number	Title	Priority Date
CN-113480579-A	Phenolic acid active substance and preparation method and application thereof	20210701
CN-112645901-A	Preparation method of 1-cyclohexyl piperazine	20201224
CN-112552323-A	Preparation method of alkyl boride	20201216
CN-112552323-B	Preparation method of alkyl boride	20201216
CN-112390736-A	Preparation method of methyl sulfone compound	20201209

PMID	Publication Date	Title	Journal
21913768	20110907	Conformer specific dissociation dynamics of iodocyclohexane studied by velocity map imaging	The Journal of chemical physics
15678172	20050207	Subtle factors are important: radical formation and transmetallation in reactions of butyl cuprates with cyclohexyl iodide	Organic & biomolecular chemistry
15225035	20040707	Evidence for a NiI active species in the catalytic cross-coupling of alkyl electrophiles	Journal of the American Chemical Society

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	46.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.99055
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.99055
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8