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50446-44-1 molecular structure
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4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

ChemBase ID: 140891
Molecular Formular: C27H18O6
Molecular Mass: 438.42822
Monoisotopic Mass: 438.1103383
SMILES and InChIs

SMILES:
c1cc(ccc1c1cc(cc(c1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)C(=O)O)c1ccc(cc1)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)
InChIKey:
SATWKVZGMWCXOJ-UHFFFAOYSA-N

Cite this record

CBID:140891 http://www.chembase.cn/molecule-140891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
IUPAC Traditional name
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
Synonyms
1,3,5-Tri(4-carboxyphenyl)benzene
H3BTB
4,4′,4′′,-Benzene-1,3,5-triyl-tris(benzoic acid)
1,3,5-Tris(4-carboxyphenyl)benzene
4,4′,4′′-苯-1,3,5-三基-三(苯甲酸)
1,3,5-三(4-羧基苯基)苯
CAS Number
50446-44-1
MDL Number
MFCD10000888
PubChem SID
162235129
PubChem CID
10694305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10694305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.58987  H Acceptors
H Donor LogD (pH = 5.5) 1.5518533 
LogD (pH = 7.4) -3.4704914  Log P 5.8876705 
Molar Refractivity 123.2352 cm3 Polarizability 50.17408 Å3
Polar Surface Area 111.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
322-327 °C expand Show data source
322-327°C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3175 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
36/38-50/53 expand Show data source
Safety Statements
26-37-57-60 expand Show data source
26-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H319-H410 expand Show data source
H400-H410-H315-H319 expand Show data source
GHS Precautionary statements
P210-P273-P305 + P351 + P338-P501 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3175 4.1/PG 2 expand Show data source
Purity
≥98% expand Show data source
97% expand Show data source
Impurities
≤20 wt. % solvent expand Show data source
Empirical Formula (Hill Notation)
C27H18O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686859 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
1,3,5-Tris(4-carboxyphenyl)benzene (BTB) is a building block for Metal Organic Frameworks (MOFs). MOFs are 3D-microporous materials with potential applications in gas adsorption and separation technologies.1,2,3 BTB has been recently used as a linker to make MOFs with extremely high surface area such as MOF-177 (~ 5000 m2/g), a hydrogen absorbing material with an extremely high hydrogen storage capacity of 7.5% at 77K.3
Linkage
Sigma-Aldrich offers a variety of molecules that can serve as linkers for Metal Organic Frame Works. To see our current offerings in the area of Materials for Hydrogen Storage Applications, visit www.sigma-aldrich.com/hydrogen.
Packaging
1 g in glass bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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