1,4-Diphenylbutadiyne - CAS 886-66-8

Catalog:	BB039134
Product Name:	1,4-Diphenylbutadiyne
CAS:	886-66-8
Synonyms:	4-phenylbuta-1,3-diynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	4-phenylbuta-1,3-diynylbenzene
Description:	1,4-Diphenylbutadiyne (CAS# 886-66-8) is a useful research chemical.
Molecular Weight:	202.25
Molecular Formula:	C16H10
Canonical SMILES:	C1=CC=C(C=C1)C#CC#CC2=CC=CC=C2
InChI:	InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H
InChI Key:	HMQFJYLWNWIYKQ-UHFFFAOYSA-N
Boiling Point:	210 °C / 3 mmHg
Purity:	> 98.0 % (GC)
Density:	1.163 g/cm³ (20 °C)
Appearance:	White crystalline needles
MDL:	MFCD00004787
LogP:	3.08980

Publication Number	Title	Priority Date
CN-113201083-A	Sulfur-doped C3N4Preparation method and application of poly (1, 4-diphenyl diacetylene)/polyaniline photocatalytic material	20210508
CN-113214477-A	Method for preparing polyphosphoamidine through three-component polymerization based on participation of phosphoryl azide and polyphosphoamidine	20210507
CN-112961327-A	Covalent heptazine polymers, process for their preparation and catalytic process for the production of hydrogen peroxide	20210204
CN-112796000-A	High-gel-content high-crystallinity aliphatic polyester and preparation method thereof	20210120
CN-112940309-A	Crosslinked polyester with high gel content and high crystallinity and preparation method thereof	20210120

PMID	Publication Date	Title	Journal
22684250	20120718	Calciate-mediated intermolecular hydroamination of diphenylbutadiyne with secondary anilines	Chemical communications (Cambridge, England)
22590406	20120501	1,4-Bis[4-(tert-butyl-sulfan-yl)phen-yl]buta-1,3-diyne	Acta crystallographica. Section E, Structure reports online
22068565	20120107	The excited states and vibronic spectroscopy of diphenyldiacetylene and diphenylvinylacetylene	Physical chemistry chemical physics : PCCP
21799968	20110928	Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene	Physical chemistry chemical physics : PCCP
21416080	20110514	Palladacycles of novel bisoxazoline chelating ligands based on the dimeric cyclobutadiene linked cobalt sandwich compound [(η5-Cp)Co(η4-C4Ph3)]2	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:	289
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.078250319
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	202.078250319
Rotatable Bond Count:	3
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.2