Methyl phenylpropiolate - CAS 4891-38-7

Name: Methyl phenylpropiolate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026612
Product Name:	Methyl phenylpropiolate
CAS:	4891-38-7
Synonyms:	methyl 3-phenylprop-2-ynoate

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Computed Properties

IUPAC Name:	methyl 3-phenylprop-2-ynoate
Description:	Methyl phenylpropiolate (CAS# 4891-38-7) is a useful research chemical.
Molecular Weight:	160.17
Molecular Formula:	C10H8O2
Canonical SMILES:	COC(=O)C#CC1=CC=CC=C1
InChI:	InChI=1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChI Key:	JFGWPXKGINUNDH-UHFFFAOYSA-N
Boiling Point:	109-112 °C2 mmHg (lit.), 247.9 °C at 760 mmHg
Melting Point:	26 °C
Purity:	> 98.0 % (GC)
Density:	1.086 g/cm³
Appearance:	Clear colorless to pale yellow liquid
MDL:	MFCD00041685
LogP:	1.21110

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Related Functional Groups

Carbonyl Compounds

[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112390830-A	Iridium catalyst for catalyzing rearrangement of propargyl ester to prepare substituted ketone compound	20201117
US-2021299100-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021186324-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021175196-A1	Pyrrolidine integrin modulator and use thereof	20200306
JP-2021130079-A	Liquid fixed quantity discharge device	20200218

PMID	Publication Date	Title	Journal
23011385	20121114	Experimental and theoretical study of the [3 + 2] cycloaddition of carbonyl ylides with alkynes	Organic & biomolecular chemistry
17551633	20070621	A highly efficient cycloaddition of vinylarenes with electron-deficient alkynes affording 1,2-disubstituted-3,4-dihydronaphthalenes catalysed by N,N-dimethylformamide dimethyl acetal	Organic & biomolecular chemistry
16075451	20051021	A new synthesis of (PhPSe2)2 (Woollins reagent) and its use in the synthesis of novel P-Se heterocycles	Chemistry (Weinheim an der Bergstrasse, Germany)

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.052429494
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4