1,3,5-Triscarboxyphenylethynylbenzene
Catalog Number
ACM205383171-2
CAS
205383-17-1
IUPAC Name
4-[2-[3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid
Synonyms
4,4',4''-(1,3,5-benzenetriyltri-2,1-ethynediyl)trisbenzoicacid,4,4',4''-[benzene-1,3,5-triyl-tris(ethyne-2,1-diyl)]tribenzoicacid,BTE,H3BTE
Molecular Weight
510.49
Molecular Formula
C6H3(CO2H)3
Product Information
Description
Expanded benzene tricarboxylate MOF linker used to synthesize MOFs with ultra high porosity; example MOF-180 and MOF-210. These MOFs show promising applications in gas adsorption; seperations; storage and more.
Canonical SMILES
C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C#CC4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
1S/C33H18O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h7-21H,(H,34,35)(H,36,37)(H,38,39)
InChI Key
NIJMZBWVSRWZFZ-UHFFFAOYSA-N
Melting Point
222-223 (decomposition)
Flash Point
Not applicable
Purity
≥95%
Appearance
powder
Storage
2-8°C
Complexity
950
Exact Mass
510.110338g/mol
Heavy Atom Count
39
MDL Number
MDLnumberMFCD17926334
Monoisotopic Mass
510.110338g/mol
Rotatable Bond Count
9
Solubility In Water
water: ~0.017 g/L at 25 °C
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