CAS 699-08-1 | 1-Ethoxy-4-iodobenzene | CAS Number 699-08-1

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699-08-1 | 1-Ethoxy-4-iodobenzene

CAS No: 699-08-1 Catalog No: AG003LBE MDL No:MFCD00061124

Product Description

Catalog Number:

AG003LBE

Chemical Name:

1-Ethoxy-4-iodobenzene

CAS Number:

699-08-1

Molecular Formula:

C8H9IO

Molecular Weight:

248.0609

MDL Number:

MFCD00061124

IUPAC Name:

1-ethoxy-4-iodobenzene

InChI:

InChI=1S/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

InChI Key:

VSIIHWOJPSSIDI-UHFFFAOYSA-N

SMILES:

CCOc1ccc(cc1)I

NSC Number:

3781

Properties

Complexity:

87.3

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

247.97g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

248.063g/mol

Monoisotopic Mass:

247.97g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

9.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.1

Literature

Title	Journal
Mechanism of orientational isomerism of unsymmetrical guests in a heterodimeric capsule: analysis by ab initio molecular orbital calculations.	The journal of physical chemistry. B 20100429
Gene expression signatures and small-molecule compounds link a protein kinase to Plasmodium falciparum motility.	Nature chemical biology 20080601
Orientational isomerism controlled by the difference in electronic environments of a self-assembling heterodimeric capsule.	The Journal of organic chemistry 20070427