1,3,5-Tris(4-carboxyphenyl)benzene - CAS 50446-44-1

Name: 1,3,5-Tris(4-carboxyphenyl)benzene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027062
Product Name:	1,3,5-Tris(4-carboxyphenyl)benzene
CAS:	50446-44-1
Synonyms:	4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

Technical Data

IUPAC Name:	4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
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.
Molecular Weight:	438.43
Molecular Formula:	C27H18O6
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 °C (Predicted)
Melting Point:	325 °C
Purity:	> 98.0 % (HPLC)
Density:	Hygroscopic
Appearance:	White to almost white powder to crystal
Storage:	Store under inert gas
MDL:	MFCD10000888
LogP:	5.78220

GHS Hazard Statement:	H400 (97.44%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22895350	20120928	Functional group effects on metal-organic framework topology	Chemical communications (Cambridge, England)
22266979	20120414	Catenation control in the two-dimensional coordination polymers based on tritopic carboxylate linkers and azamacrocyclic nickel(II) complexes	Dalton transactions (Cambridge, England : 2003)
22122560	20111221	Highly dispersed palladium(II) in a defective metal-organic framework: application to C-H activation and functionalization	Journal of the American Chemical Society
21294178	20110211	A family of chiral metal-organic frameworks	Chemistry (Weinheim an der Bergstrasse, Germany)
20960440	20101210	Structures and H2 adsorption properties of porous scandium metal-organic frameworks	Chemistry (Weinheim an der Bergstrasse, Germany)

Complexity:	588
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	438.11033829
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	438.11033829
Rotatable Bond Count:	6
Topological Polar Surface Area:	112 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.4