1-Phenyl-1-butyne - CAS 622-76-4

Catalog:	BB031497
Product Name:	1-Phenyl-1-butyne
CAS:	622-76-4
Synonyms:	but-1-ynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	but-1-ynylbenzene
Description:	1-Phenyl-1-butyne (CAS# 622-76-4) is a useful research chemical.
Molecular Weight:	130.19
Molecular Formula:	C10H10
Canonical SMILES:	CCC#CC1=CC=CC=C1
InChI:	InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3
InChI Key:	FFFMSANAQQVUJA-UHFFFAOYSA-N
Boiling Point:	201 °C (4 torr)
Purity:	> 99.0 % (GC)
Density:	0.916 g/cm³
Appearance:	Clear colorless liquid
MDL:	MFCD00039945
LogP:	2.44810

Publication Number	Title	Priority Date
CN-113263522-A	Robot mechanical arm testing device	20210408
CN-112892597-A	Supported cluster catalyst and preparation and application thereof	20210122
CN-111644207-A	Method for catalyzing dehydroboronation reaction of alkyne compound	20200723
CN-111592607-A	Application of covalent organic framework material loaded with rhodium catalyst in alkyne polymerization	20200522
WO-2021211982-A2	Regioselective synthesis of substituted compounds	20200417

PMID	Publication Date	Title	Journal
22706961	20120917	Electronic excitation of [(μ4-η2-alkyne)Rh4(CO)8(μ-CO)2]: an in situ UV/Vis spectroscopy, spectral reconstruction and DFT study	Chemphyschem : a European journal of chemical physics and physical chemistry
21630685	20110704	Synthesis of molybdenum nitrido complexes for triple-bond metathesis of alkynes and nitriles	Inorganic chemistry
11901095	20020401	Reductive metabolism of an alpha,beta-ketoalkyne, 4-phenyl-3-butyn-2-one, by rat liver preparations	Drug metabolism and disposition: the biological fate of chemicals

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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:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.078250319
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	130.078250319
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1