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13653-84-4 molecular structure
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4-[4-(4-carboxyphenyl)phenyl]benzoic acid

ChemBase ID: 135835
Molecular Formular: C20H14O4
Molecular Mass: 318.32276
Monoisotopic Mass: 318.08920893
SMILES and InChIs

SMILES:
c1cc(ccc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C20H14O4/c21-19(22)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKey:
FZTIWOBQQYPTCJ-UHFFFAOYSA-N

Cite this record

CBID:135835 http://www.chembase.cn/molecule-135835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(4-carboxyphenyl)phenyl]benzoic acid
IUPAC Traditional name
4-[4-(4-carboxyphenyl)phenyl]benzoic acid
Synonyms
1,4-Bis(4-carboxyphenyl)benzene
p-Terphenyl-4,4′′-dicarboxylic acid
[1,1':4',1''-Terphenyl]-4,4''-dicarboxylic Acid
[p-Terphenyl]-4,4''-dicarboxylic Acid
1,4-二(4-羧基苯基)苯
对三联苯-4,4′′-二甲酸
CAS Number
13653-84-4
MDL Number
MFCD00389774
PubChem SID
162230106
PubChem CID
3369891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3369891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7702591  H Acceptors
H Donor LogD (pH = 5.5) 1.7007471 
LogD (pH = 7.4) -1.6504612  Log P 4.5828624 
Molar Refractivity 90.8428 cm3 Polarizability 36.90524 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>500 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C20H14O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 704717 external link
Protocols & Applications
Metal Organic Framework Linkers Technology Spotlight
Toronto Research Chemicals - T116700 external link
Used in the synthesis of substituted terphenyls.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Strukelj, M., et al.: Science, 267, 1969 (1995)
  • • Burroughes, J., et al.: Nature, 347, 589 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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