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1-Ethynyl-3,5-dimethoxybenzene

1-Ethynyl-3,5-dimethoxybenzene - CAS 171290-52-1

Catalog:	BB012734
Product Name:	1-Ethynyl-3,5-dimethoxybenzene
CAS:	171290-52-1
Synonyms:	1-ethynyl-3,5-dimethoxybenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethynyl-3,5-dimethoxybenzene
Description:	1-Ethynyl-3,5-dimethoxybenzene (CAS# 171290-52-1) is a useful research chemical.
Molecular Weight:	162.19
Molecular Formula:	C10H10O2
Canonical SMILES:	COC1=CC(=CC(=C1)C#C)OC
InChI:	InChI=1S/C10H10O2/c1-4-8-5-9(11-2)7-10(6-8)12-3/h1,5-7H,2-3H3
InChI Key:	HUSBBWQIJMRKLI-UHFFFAOYSA-N
Boiling Point:	264.1 °C at 760 mmHg
Melting Point:	44-48 °C (lit.)
Purity:	95 %
Density:	1.06 g/cm³
MDL:	MFCD03839985
LogP:	1.68510

Publication Number	Title	Priority Date
CN-113292561-A	Compound with dipyrrolopyridine structure, preparation method and medical application	20210522
CN-113149827-A	Method for synthesizing alkynoic acid by using terminal alkyne and carbon dioxide	20210419
CN-112851587-A	Alkyne heterocyclic compound for treating cancer and preparation method and application thereof	20210121
CN-110627722-A	Synthesis method of 7-alkynyl azepine derivative	20191017
CN-110894192-A	Preparation method of benzofuran compound	20191017

PMID	Publication Date	Title	Journal
21581947	20090117	1,4-Bis[(3,5-dimethoxy-phen-yl)ethyn-yl]benzene	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H317 (95.12%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, and P501
Signal Word:	Warning

Complexity:	168
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.068079557
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.068079557
Rotatable Bond Count:	3
Topological Polar Surface Area:	18.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1