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

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

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Catalog Number

ACM50446441-2

Product Name

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

Structure

CAS

50446-44-1

Category

Hydrogen Storage Materials

Synonyms

4,4',4'',-Benzene-1,3,5-triyl-tris(benzoicacid),H3BTB

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.

IUPAC Name

4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

Molecular Weight

438.44

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

Complexity

588

Covalently-Bonded Unit Count

Exact Mass

438.110338g/mol

Formal Charge

Hazard Statements

H315 : Causes skin irritation.H319 : Causes serious eye irritation.

Heavy Atom Count

MDL Number

MFCD10000888

Monoisotopic Mass

438.110338g/mol

Precautionary Statements

P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.

Rotatable Bond Count

Signal Word

Warning

XLogP3

5.4

MSDS

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COA

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Spec Sheet

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