1-Adamantyl isocyanate - CAS 4411-25-0

Catalog:	BB025528
Product Name:	1-Adamantyl isocyanate
CAS:	4411-25-0
Synonyms:	1-isocyanatoadamantane

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Computed Properties

IUPAC Name:	1-isocyanatoadamantane
Description:	1-Adamantyl isocyanate (CAS# 4411-25-0) is used to prepare reaction of nickel(III) diketiminato imido complex with CO.
Molecular Weight:	177.24
Molecular Formula:	C11H15NO
Canonical SMILES:	C1C2CC3CC1CC(C2)(C3)N=C=O
InChI:	InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChI Key:	VBHCPGFCIQDXGZ-UHFFFAOYSA-N
Boiling Point:	247.1 ℃ at 760 mmHg
Density:	1.34 g/cm³
Appearance:	White to beige powder
MDL:	MFCD00134405
LogP:	2.29100

Publication Number	Title	Priority Date
US-2021302853-A1	Toner	20200331
JP-2021148842-A	toner	20200316
US-2021302856-A1	Toner	20200316
JP-2021138673-A	How to make a dental complex	20200310
JP-2021140029-A	toner	20200305

PMID	Publication Date	Title	Journal
21567639	20101215	Nanoparticle vesicles through self assembly of cyclodextrin- and adamantyl-modified silica	Macromolecular rapid communications
18557610	20080721	Synthesis of (1-adamantylimido)vanadium(V) complexes containing aryloxo, ketimide ligands: effect of ligand substituents in olefin insertion/metathesis polymerization	Inorganic chemistry
15110853	20040515	Carbonic anhydrase inhibitors: aromatic and heterocyclic sulfonamides incorporating adamantyl moieties with strong anticonvulsant activity	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.115364102
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.115364102
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6