CAS 25309-64-2 | 1-Ethyl-4-iodobenzene | CAS Number 25309-64-2

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25309-64-2 | 1-Ethyl-4-iodobenzene

CAS No: 25309-64-2 Catalog No: AG003EB7 MDL No:MFCD00060663

Product Description

Catalog Number:

AG003EB7

Chemical Name:

1-Ethyl-4-iodobenzene

CAS Number:

25309-64-2

Molecular Formula:

C8H9I

Molecular Weight:

232.0615

MDL Number:

MFCD00060663

IUPAC Name:

1-ethyl-4-iodobenzene

InChI:

InChI=1S/C8H9I/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3

InChI Key:

OOLSRHZMXAYDFB-UHFFFAOYSA-N

SMILES:

CCc1ccc(cc1)I

Properties

Complexity:

72.6

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

231.975g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

232.064g/mol

Monoisotopic Mass:

231.975g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

0A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.3

Literature

Title	Journal
Guest-induced assembly of tetracarboxyl-cavitand and tetra(3-pyridyl)-cavitand into a heterodimeric capsule via hydrogen bonds and CH-halogen and/or CH-pi interaction: control of the orientation of the encapsulated guest.	Journal of the American Chemical Society 20030903