4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid

• ChemBase ID: 136616
• Molecular Formular: C24H15N3O6
• Molecular Mass: 441.3924
• Monoisotopic Mass: 441.09608522
• SMILES: c1cc(ccc1c1nc(nc(n1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nc(nc(n1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: MSFXUHUYNSYIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid
• IUPAC Traditional name: 4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid
• Synonyms: H3TATB; 4,4′,4″-s-Triazine-2,4,6-triyl-tribenzoic acid; 2,4,6-Tris(4-carboxyphenyl)-s-triazine; 4,4′,4″-[1,3,5]Triazine-2,4,6-triyl-tris-benzoic acid; p-Cyanobenzoic acid trimer

Database IDs

• CAS Number: 61414-16-2
• MDL Number: MFCD04116314
• PubChem SID: 162230886
• PubChem CID: 5014714

CALCULATED PROPERTIES

• Acid pKa: 3.3055363
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.5156407
• LogD (pH = 7.4): -4.2338743
• Log P: 5.6752906
• Molar Refractivity: 150.5235 cm^3
• Polarizability: 45.47144 Å^3
• Polar Surface Area: 150.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-88 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/21-36/37/38
• Safety Statements: 53-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H360D
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C24H15N3O6

DETAILS

Sigma Aldrich - 741175

Packaging
500 mg in glass bottle