4-(4-{3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl}phenyl)benzoic acid

• ChemBase ID: 142708
• Molecular Formular: C45H30O6
• Molecular Mass: 666.7161
• Monoisotopic Mass: 666.20423868
• SMILES: c1cc(ccc1c1ccc(cc1)C(=O)O)c1cc(cc(c1)c1ccc(cc1)c1ccc(cc1)C(=O)O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)c1ccc(cc1)C(=O)O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)
• InChIKey: PEQRGMPXYDIZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl}phenyl)benzoic acid
• IUPAC Traditional name: 4-(4-{3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl}phenyl)benzoic acid
• Synonyms: H3BBC; H3TCBPB; TCBTB; 1,3,5-Tris(4′-carboxy[1,1′-biphenyl]-4-yl)benzene; 1,3,5-三(4′-羧基[1,1′-联苯]-4-基)苯

Database IDs

• CAS Number: 911818-75-2
• MDL Number: MFCD15144773
• PubChem SID: 162236934
• PubChem CID: 59567202

CALCULATED PROPERTIES

• Acid pKa: 3.5942492
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 6.50607
• LogD (pH = 7.4): 1.4792026
• Log P: 10.829347
• Molar Refractivity: 198.6438 cm^3
• Polarizability: 83.37115 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C45H30O6

DETAILS

Sigma Aldrich - 706884

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