4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid

• ChemBase ID: 136238
• Molecular Formular: C34H22O8
• Molecular Mass: 558.53368
• Monoisotopic Mass: 558.13146766
• SMILES: c1cc(ccc1c1cc(c(cc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(c2ccc(cc2)C(=O)O)c(cc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: SRTQKANXPMBQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid
• Synonyms: H4TCPB; 4,4′,4′′,4′′′-benzene-1,2,4,5-tetrayltetrabenzoic acid; 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene; 4,4′,4′′,4′′′-苯-1,2,4,5-四基四苯甲酸; 1,2,4,5-四(4-羧基苯基)苯

Database IDs

• MDL Number: MFCD16621436
• PubChem SID: 162230509
• PubChem CID: 45377724

CALCULATED PROPERTIES

• Acid pKa: 3.4490483
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.3514895
• LogD (pH = 7.4): -5.3227863
• Log P: 7.192479
• Molar Refractivity: 155.6276 cm^3
• Polarizability: 63.448357 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C34H22O8

DETAILS

Sigma Aldrich - 715298

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