1,3,5-Tris(4-carboxyphenyl)benzene

Product Information

Molecular Formula:
C27H18O6
Molecular Weight:
438.43
Description
1,3,5-Tris(4-carboxyphenyl)benzene (H3BTB) is a star-shaped two-dimensional molecule that forms a self-assembled monolayer (SAM) on a variety of substrates. It is a building block for Metal Organic Frameworks (MOFs). It can be used as a tritopic bridging ligand that facilitates the functionalization of polyoxometalate-based metal organic frameworks (MOFs) for potential usage in gas storage, gas separation, and catalysis.
Synonyms
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
IUPAC Name
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
Canonical SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChI Key
SATWKVZGMWCXOJ-UHFFFAOYSA-N
Boiling Point
711.0±60.0 ℃ (Predicted)
Melting Point
325 ℃
Purity
> 98.0 % (HPLC)
Density
Hygroscopic
Appearance
White to almost white powder to crystal
Storage
Store under inert gas
LogP
5.78220

Safety Information

Hazards
H315 H319
Precautionary Statement
P273, P391, and P501
Signal Word
Warning

Computed Properties

XLogP3
5.4
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
438.11033829 g/mol
Monoisotopic Mass
438.11033829 g/mol
Topological Polar Surface Area
112Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
588
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

Patents

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CN-113663417-A Gauze material, device containing gauze material, preparation method and application of gauze material 2021-07-29
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Literatures

PMID Publication Date Title Journal
22895350 2012-09-28 Functional group effects on metal-organic framework topology Chemical communications (Cambridge, England)
22266979 2012-04-14 Catenation control in the two-dimensional coordination polymers based on tritopic carboxylate linkers and azamacrocyclic nickel(II) complexes Dalton transactions (Cambridge, England : 2003)
22122560 2011-12-21 Highly dispersed palladium(II) in a defective metal-organic framework: application to C-H activation and functionalization Journal of the American Chemical Society
21294178 2011-02-11 A family of chiral metal-organic frameworks Chemistry (Weinheim an der Bergstrasse, Germany)
21582536 2009-03-25 Tetra-n-propyl-ammonium chloride monohydrate Acta crystallographica. Section E, Structure reports online
19053339 2009-01-05 Accessing postsynthetic modification in a series of metal-organic frameworks and the influence of framework topology on reactivity Inorganic chemistry
11161211 2001-02-09 Interwoven metal-organic framework on a periodic minimal surface with extra-large pores Science (New York, N.Y.)
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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