2-Nitrophenylacetylene - CAS 16433-96-8

Catalog:	BB012101
Product Name:	2-Nitrophenylacetylene
CAS:	16433-96-8
Synonyms:	1-ethynyl-2-nitrobenzene; 1-ethynyl-2-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethynyl-2-nitrobenzene
Description:	2-Nitrophenylacetylene (CAS# 16433-96-8) is a useful research chemical compound.
Molecular Weight:	147.13
Molecular Formula:	C8H5NO2
Canonical SMILES:	C#CC1=CC=CC=C1[N+](=O)[O-]
InChI:	InChI=1S/C8H5NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H
InChI Key:	FWAGYANFBMIHFQ-UHFFFAOYSA-N
Boiling Point:	247.5 °C at 760 mmHg
Density:	1.22 g/cm³
MDL:	MFCD01113917
LogP:	2.09930

Publication Number	Title	Priority Date
CN-113363076-A	Overvoltage automatic short-circuit protection capacitor	20210809
CN-113248455-A	3, 5-disubstituted isoxazole derivatives and synthesis method thereof	20210525
CN-113072560-A	Carbazole derivative and application thereof	20210409
WO-2021083459-A1	Process for the synthesis of dopa comprising a photolabile protective group, and intermediates for the preparation thereof	20191029
US-10590091-B2	Process for the preparation of azidoperfluoroalkanes and N-polyfluoroalkyl azides	20171130

PMID	Publication Date	Title	Journal
18174991	20080121	Diels-Alder approach to biaryls (DAB): importance of the ortho-nitro moiety in the [4 + 2] cycloaddition	Organic & biomolecular chemistry
17552534	20070705	Efficient nucleophilic aromatic substitution between aryl nitrofluorides and alkynes	Organic letters
15907135	20050530	Synthesis, photophysics, and optical limiting of platinum(II) 4'-tolylterpyridyl arylacetylide complexes	Inorganic chemistry
15074935	20040416	Enantioselective total synthesis of FR900482	The Journal of organic chemistry

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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
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile

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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:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.032028402
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	147.032028402
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2