Methyl 4-Ethynylbenzoate - CAS 3034-86-4

Catalog:	BB020570
Product Name:	Methyl 4-Ethynylbenzoate
CAS:	3034-86-4
Synonyms:	4-ethynylbenzoic acid methyl ester; methyl 4-ethynylbenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 4-ethynylbenzoate
Description:	Methyl 4-Ethynylbenzoate (CAS# 3034-86-4) is a useful research chemical.
Molecular Weight:	160.17
Molecular Formula:	C10H8O2
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)C#C
InChI:	InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChI Key:	JPGRSTBIEYGVNO-UHFFFAOYSA-N
Boiling Point:	239.4 °C at 760 mmHg
Density:	1.11 g/cm³
MDL:	MFCD00168820
LogP:	1.45450

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

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:	203
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:	2.6