5-Ethynylisophthalaldehyde

Inquiry

Molecular Formula:

C10H6O2

Molecular Weight:

158.15

CAS Number:

263746-70-9

Catalog Number:

263746-70-9

Product Information

Molecular Formula:

C10H6O2

Molecular Weight:

158.15

Synonyms

5-ethynylbenzene-1,3-dicarbaldehyde; 1,3-Benzenedicarboxaldehyde, 5-ethynyl- (9CI); 1,3-diformyl-5-ethynylbenzene

IUPAC Name

5-ethynylbenzene-1,3-dicarbaldehyde

Canonical SMILES

C#CC1=CC(=CC(=C1)C=O)C=O

InChI

InChI=1S/C10H6O2/c1-2-8-3-9(6-11)5-10(4-8)7-12/h1,3-7H

InChI Key

BYZDVHVYWADRID-UHFFFAOYSA-N

Purity

98+%

Computed Properties

XLogP3

1.1

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

158.03677943

Monoisotopic Mass

158.03677943

Topological Polar Surface Area

34.1

Heavy Atom Count

Formal Charge

Complexity

207

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Literatures

PMID	Publication Date	Title	Journal
20813910	2010-10-01	Topographic studies of the GroEL-GroES chaperonin complex by chemical cross-linking using diformyl ethynylbenzene: the power of high resolution electron transfer dissociation for determination of both peptide sequences and their attachment sites	Molecular & cellular proteomics : MCP

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5-Ethynylisophthalaldehyde

Product Information

Computed Properties

Literatures

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