Diphenylacetylene - CAS 501-65-5

Catalog:	BB026938
Product Name:	Diphenylacetylene
CAS:	501-65-5
Synonyms:	2-phenylethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	2-phenylethynylbenzene
Description:	Diphenylacetylene (CAS# 501-65-5) is a reagent used in the preparation of polysubstituded pyrroles via oxidative nitrene transfer. Also used in the aerobic coupling of salicyaldehydes with alkynes.
Molecular Weight:	178.23
Molecular Formula:	C14H10
Canonical SMILES:	C1=CC=C(C=C1)C#CC2=CC=CC=C2
InChI:	InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChI Key:	JRXXLCKWQFKACW-UHFFFAOYSA-N
Boiling Point:	170 °C (19 mmHg)
Purity:	> 98.0 % (GC)
Density:	0.99 g/cm³
Appearance:	White to off-white powder to crystal
MDL:	MFCD00004786
LogP:	3.08640

Publication Number	Title	Priority Date
EP-2954934-A1	Conjugate comprising a neurotensin receptor ligand and use thereof	20140611
EP-2954933-A1	Conjugate comprising a neurotensin receptor ligand	20140610
WO-2015188934-A1	Conjugate comprising a neurotensin receptor ligand and use thereof	20140610
US-2015344506-A1	Novel phosphinine oxide derivative and preparation method thereof	20140530
EP-2950380-A2	Electrolyte for lithium air battery and lithium air battery including the same	20140527

PMID	Publication Date	Title	Journal
23037011	20121118	Excess electron transfer dynamics in DNA hairpins conjugated with N,N-dimethylaminopyrene as a photosensitizing electron donor	Chemical communications (Cambridge, England)
23046054	20121101	Photophysics of diphenylacetylene: light from the 'dark state'	The journal of physical chemistry. A
23025345	20121019	Synergism and inhibition in the combination of visible light and HMPA in SmI2 reductions	The Journal of organic chemistry
22946569	20120926	Mechanism of ion transport by fluorescent oligoester channels	Journal of the American Chemical Society
22872285	20120925	Optically active, lyotropic liquid crystalline poly(diphenylacetylene) derivative: hierarchical chiral ordering from isotropic solution to anisotropic solid films	Chemical communications (Cambridge, England)

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.078250319
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	178.078250319
Rotatable Bond Count:	2
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8