4-Ethynylbiphenyl - CAS 29079-00-3

Catalog:	BB020083
Product Name:	4-Ethynylbiphenyl
CAS:	29079-00-3
Synonyms:	1-ethynyl-4-phenylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethynyl-4-phenylbenzene
Description:	4-Ethynylbiphenyl (CAS# 29079-00-3) is a general reagent used in the alkynylation of indoles and C1 alkynylation of carbazoles. Also used in the synthesis of [3,2=c]coumarin derivatives using visible-light-promoted radical alkyne insertion.
Molecular Weight:	178.23
Molecular Formula:	C14H10
Canonical SMILES:	C#CC1=CC=C(C=C1)C2=CC=CC=C2
InChI:	InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
InChI Key:	BPBNKCIVWFCMJY-UHFFFAOYSA-N
Boiling Point:	289.2 °C at 760 mmHg
Density:	1.06 g/cm³
MDL:	MFCD00102191
LogP:	3.33490

Publication Number	Title	Priority Date
CN-113149827-A	Method for synthesizing alkynoic acid by using terminal alkyne and carbon dioxide	20210419
CN-112362637-A	Method for detecting 5-hydroxytryptamine in serum based on surface enhanced Raman technology	20201207
CN-112250653-A	3-substituted vertical coumarin compound and preparation method and application thereof	20201020
CN-111644207-A	Method for catalyzing dehydroboronation reaction of alkyne compound	20200723
CN-111848473-A	Aryl alkenyl thioether compound and preparation method thereof	20200723

PMID	Publication Date	Title	Journal
19563207	20090701	Reverse type I binding spectra of human cytochrome P450 1B1 induced by flavonoid, stilbene, pyrene, naphthalene, phenanthrene, and biphenyl derivatives that inhibit catalytic activity: a structure-function relationship study	Chemical research in toxicology
17046267	20070101	A two stage click-based library of protein tyrosine phosphatase inhibitors	Bioorganic & medicinal chemistry
16248836	20051001	Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity	Current drug metabolism
12199111	20020601	[Drug interactions between nonsteroidal anti-inflammatory drug and pazufloxacin mesilate, a new quinolone antibacterial agent for intravenous use: convulsions in mice after intravenous or intracerebroventricular administration]	The Japanese journal of antibiotics

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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:	205
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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.5