5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

• ChemBase ID: 142910
• Molecular Formular: C22H14O8
• Molecular Mass: 406.34176
• Monoisotopic Mass: 406.06886741
• SMILES: c1cc(ccc1c1cc(cc(c1)C(=O)O)C(=O)O)c1cc(cc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
• InChIKey: HQCSLVYEWMDWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
• Synonyms: H4TPTC; [1,1′:4′,1″]Terphenyl- 3,3″,5,5″-tetracarboxylic acid; [1,1′:4′,1″]三联苯-3,3″,5,5″-四甲酸

Database IDs

• CAS Number: 921619-89-8
• MDL Number: MFCD16875674
• PubChem SID: 162237136
• PubChem CID: 46931021

CALCULATED PROPERTIES

• Acid pKa: 3.1711516
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.5875707
• LogD (pH = 7.4): -8.867712
• Log P: 3.8980281
• Molar Refractivity: 105.3552 cm^3
• Polarizability: 41.527527 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >370 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-20/21-36-50/53
• Safety Statements: 53-26-36/37-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H360D-H410
• GHS Precautionary statements: P201-P273-P305 + P351 + P338-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Empirical Formula (Hill Notation): C22H14O8

DETAILS

Sigma Aldrich - 716502

Packaging
500 mg in glass bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight