2-Ethynylaniline - CAS 52670-38-9

Catalog:	BB027900
Product Name:	2-Ethynylaniline
CAS:	52670-38-9
Synonyms:	2-ethynylaniline

Technical Data

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Computed Properties

IUPAC Name:	2-ethynylaniline
Description:	2-Ethynylaniline (CAS# 52670-38-9) is a useful research chemical.
Molecular Weight:	117.15
Molecular Formula:	C8H7N
Canonical SMILES:	C#CC1=CC=CC=C1N
InChI:	InChI=1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2
InChI Key:	ALQPJHSFIXARGX-UHFFFAOYSA-N
Boiling Point:	229-230 °C
Purity:	95 %
Density:	1.030 g/cm³
Appearance:	Colorless to brown liquid
MDL:	MFCD00168862
LogP:	1.83130

Publication Number	Title	Priority Date
CN-113416166-A	Method for preparing 4-hydroxyquinoline-2 (1H) -ketone compound	20210623
CN-113480537-A	Quinazolinone [2,3-a ] carboline derivative and preparation method and application thereof	20210618
CN-113214318-A	(3- (1H-1,2, 3-triazole) phenyl) phosphoric acid derivative and preparation method and application thereof	20210514
CN-113121542-A	5, 10-indolino [3,2-b ] indole derivative and synthesis method and application thereof	20210413
CN-112500570-A	Flexible display device, polyamic acid varnish for display, and polyimide film	20210204

PMID	Publication Date	Title	Journal
22276849	20120203	Copper-catalyzed [5+1] annulation of 2-ethynylanilines with an N,O-acetal leading to construction of quinoline derivatives	Organic letters
22213919	20111201	Remodelling of the natural product fumagillol employing a reaction discovery approach	Nature chemistry
21344111	20110407	New tetradentate N,N,N,N-chelating α-diimine ligands and their corresponding zinc and nickel complexes: synthesis, characterisation and testing as olefin polymerisation catalysts	Dalton transactions (Cambridge, England : 2003)
21299243	20110304	A facile route to polysubstituted indoles via three-component reaction of 2-ethynylaniline, sulfonyl azide, and nitroolefin	Organic letters
19921065	20091214	The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines	Dalton transactions (Cambridge, England : 2003)

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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:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	117.057849228
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	117.057849228
Rotatable Bond Count:	1
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5