CAS 2359-09-3 | 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)- | CAS Number 2359-09-3

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2359-09-3 | 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-

CAS No: 2359-09-3 Catalog No: AG002NSO MDL No:MFCD00067047

Product Description

Catalog Number:

AG002NSO

Chemical Name:

1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-

CAS Number:

2359-09-3

Molecular Formula:

C12H14O4

Molecular Weight:

222.2372

MDL Number:

MFCD00067047

IUPAC Name:

5-tert-butylbenzene-1,3-dicarboxylic acid

InChI:

InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)

InChI Key:

BJLUCDZIWWSFIB-UHFFFAOYSA-N

SMILES:

OC(=O)c1cc(cc(c1)C(C)(C)C)C(=O)O

EC Number:

219-100-2

Properties

Complexity:

268

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

222.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

222.24g/mol

Monoisotopic Mass:

222.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
A tri-layer structure consisting of novel heptacobaltate clusters and single cobalt centers bridged by 5-tert-butyl isophthalate.	Dalton transactions (Cambridge, England : 2003) 20111014
Poly[(μ(2)-4,4'-bipyridine)bis-(μ(4)-5-tert-butyl-isophthalato)bis-(μ(3)-5-tert-butyl-isophthalato)di-μ(3)-hydroxido-penta-zinc(II)].	Acta crystallographica. Section E, Structure reports online 20090901
Self-assembly of a series of cobalt(II) coordination polymers constructed from H2tbip and dipyridyl-based ligands.	Inorganic chemistry 20090202
catena-Poly[[(2,2'-bipyridine)copper(II)]-μ-5-tert-butyl-isophthalato].	Acta crystallographica. Section E, Structure reports online 20081201
Zn(tbip) (H2tbip= 5-tert-butyl isophthalic acid): a highly stable guest-free microporous metal organic framework with unique gas separation capability.	Journal of the American Chemical Society 20060405