Methyl 3-Ethynylbenzoate - CAS 10602-06-9

Catalog:	BB001759
Product Name:	Methyl 3-Ethynylbenzoate
CAS:	10602-06-9
Synonyms:	3-ethynylbenzoic acid methyl ester; methyl 3-ethynylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-ethynylbenzoate
Description:	Methyl 3-Ethynylbenzoate (CAS# 10602-06-9) is a useful research chemical.
Molecular Weight:	160.17
Molecular Formula:	C10H8O2
Canonical SMILES:	COC(=O)C1=CC=CC(=C1)C#C
InChI:	InChI=1S/C10H8O2/c1-3-8-5-4-6-9(7-8)10(11)12-2/h1,4-7H,2H3
InChI Key:	DDXZMLZQQWVSRX-UHFFFAOYSA-N
Boiling Point:	251.1 °C at 760 mmHg
Density:	1.11 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	1.45450

Publication Number	Title	Priority Date
WO-2021155320-A1	Compounds and uses thereof	20200129
WO-2020153431-A1	Ester compound	20190124
TW-202045515-A	Ester compound	20190124
WO-2020127960-A1	Disubstituted alkyne derivatives	20181221
TW-202039425-A	Disubstituted alkyne derivatives , pharmaceutical composition,and set comprising the same, and process for manufacturing the same	20181221

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Related Functional Groups

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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:	211
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:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7