Methyl 3-ethynylbenzoate

CAT: 0127-OR41056-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR41056-01Size:1 g

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CAS Number

10602-06-9

Synonyms

3- (Methoxycarbonyl) phenylacetylene

MDL Number

MFCD08703579

Purity

98%

Smiles

COC(=O)c1cccc(c1)C#C

Chemical Information

3-Ethynylbenzoic acid methyl ester

CAS Number	10602-06-9
PubChem CID	11275159
IUPAC Name	methyl 3-ethynylbenzoate
Molecular Formula	C10H8O2
Molecular Weight	160.17
XLogP	2.7
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	211

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

InChIKey

DDXZMLZQQWVSRX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 10602-06-9

CID: 11275159

Formula: C10H8O2

MW: 160.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.17
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	160.052429494
Monoisotopic Mass	160.052429494
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	211
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR400248-01	Methyl 2-ethynylbenzoate
OR63024-01	Methyl 4-ethynylbenzoate
OR48275-01	Methyl 4-ethynylbenzoate
PC502209	Methyl 4-bromo-3-ethynylbenzoate
OR1032505-01	Methyl 4-chloro-3-ethynylbenzoate
OR76265-01	Tert-Butyl 3-ethynylbenzoate
OR951484	Ethyl 4-ethynylbenzoate
OR1014990-01	Sodium 4-Ethynylbenzoate
OR74192-01	Tert-Butyl 4-ethynylbenzoate
OR1070262-01	2,5-Dioxopyrrolidin-1-yl 3-ethynylbenzoate

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