3-Hydroxyphenylacetylene - CAS 10401-11-3

Catalog:	BB001303
Product Name:	3-Hydroxyphenylacetylene
CAS:	10401-11-3
Synonyms:	3-ethynylphenol

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	3-ethynylphenol
Description:	3-Hydroxyphenylacetylene (CAS# 10401-11-3) is a useful research chemical.
Molecular Weight:	118.13
Molecular Formula:	C8H6O
Canonical SMILES:	C#CC1=CC(=CC=C1)O
InChI:	InChI=1S/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H
InChI Key:	AODMJIOEGCBUQL-UHFFFAOYSA-N
Boiling Point:	230.9 °C at 760 mmHg
Purity:	95 %
Density:	1.12 g/cm³
Appearance:	Colorless to yellow liquid
Storage:	Inert atmosphere, Store in freezer, under -20 °C
MDL:	MFCD00078347
LogP:	1.37350

Publication Number	Title	Priority Date
CN-113354511-A	Synthesis method of gem-1, 3-eneyne compound	20210609
CN-113292561-A	Compound with dipyrrolopyridine structure, preparation method and medical application	20210522
CN-111807938-A	(E) -1-chloro-2-iodoethylene compound and preparation method thereof	20200722
CN-111363140-A	Crosslinkable fluorine-containing polyarylether and preparation method and application thereof	20200309
JP-2021134250-A	Curable Resin Composition, Polymer Optical Waveguide, Method for Manufacturing Polymer Optical Waveguide	20200225

PMID	Publication Date	Title	Journal
17559957	20070801	Fluorogenic surrogate substrates for toluene-degrading bacteria--are they useful for activity analysis?	Journal of microbiological methods
14607424	20031201	Use of 3-hydroxyphenylacetylene for activity-dependent, fluorescent labeling of bacteria that degrade toluene via 3-methylcatechol	Journal of microbiological methods

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.041864811
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	118.041864811
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8