1-Adamantanecarbonitrile - CAS 23074-42-2

Catalog:	BB017909
Product Name:	1-Adamantanecarbonitrile
CAS:	23074-42-2
Synonyms:	adamantane-1-carbonitrile

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	adamantane-1-carbonitrile
Description:	1-Adamantanecarbonitrile (CAS# 23074-42-2) is a useful research intermediate used in the preparation of N-[(adamantan-1-yl)methyl]aniline derivatives which are conformationally labile analogs of synthetic adaptogen.
Molecular Weight:	161.24
Molecular Formula:	C11H15N
Canonical SMILES:	C1C2CC3CC1CC(C2)(C3)C#N
InChI:	InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChI Key:	FQFZASRJFRAEIH-UHFFFAOYSA-N
Boiling Point:	274.5 ℃ at 760 mmHg
Density:	1.07 g/cm³
Appearance:	Off-white powder
MDL:	MFCD00074731
LogP:	2.72638

Publication Number	Title	Priority Date
CN-112961079-A	Method for dehydrating primary amide into nitriles by cobalt catalysis	20210304
CN-112661709-A	Nitrogen-containing organic compound, and electronic element and electronic device using same	20201218
CN-111635334-A	Method for generating nitrile by catalyzing primary amine acceptor-free dehydrogenation through Ru complex	20200713
WO-2021136463-A1	Purine derivative and medical use thereof	20191231
WO-2020210922-A1	Derivatives of adamantyl oxadiazoles and pharmaceutically acceptable solvates, hydrates and salts thereof, pharmaceutical composition comprising same, synthesis method, suitable for use as effective and selective inhibitors of the reductase activity of the enzyme 11-beta dehydrogenase type 1 (11Î²-hsd1)	20190417

PMID	Publication Date	Title	Journal
20441297	20100428	Alpha-relaxation dynamics of orientanionally disordered mixed crystals composed of Cl-adamantane and CN-adamantane	The Journal of chemical physics
21583581	20090718	Adamantane-1-thio-amide	Acta crystallographica. Section E, Structure reports online
19352523	20090428	Calcium carbene complexes with boranophosphorano side-arms: CaC[P(Ph)(2)BH(3)](2)	Dalton transactions (Cambridge, England : 2003)
18989966	20081204	Electronic and steric effects in binding of deep cavitands	Organic letters
19044871	20080907	Study of secondary relaxation in disordered plastic crystals of isocyanocyclohexane, cyanocyclohexane, and 1-cyanoadamantane	The Journal of chemical physics

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Related Functional Groups

Nitrogen Compounds

[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[13021-14-2]
2,4,6-Trimethyl-N-methylaniline
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile

GHS Hazard Statement:	H302 (95.45%): 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, and P501
Signal Word:	Warning

Complexity:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.120449483
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	161.120449483
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6